Mercurial > repos > althonos > gecco
annotate CHANGELOG.md @ 17:e28ffe93dc69 draft
Release v0.9.4
author | althonos |
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date | Tue, 31 May 2022 10:52:39 +0000 |
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1 # Changelog |
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2 All notable changes to this project will be documented in this file. |
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3 |
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4 The format is based on [Keep a Changelog](http://keepachangelog.com/en/1.0.0/) |
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5 and this project adheres to [Semantic Versioning](http://semver.org/spec/v2.0.0.html). |
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6 |
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7 ## [Unreleased] |
17 | 8 [Unreleased]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.4...master |
9 | |
10 | |
11 ## [v0.9.4] - 2022-05-31 | |
12 [v0.9.4]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.3...v0.9.4 | |
13 | |
14 ### Added | |
15 - `classes_` property to `TypeClassifier` to access the `classes_` attribute of the `TypeBinarizer`. | |
16 - Alternative ORF finder `CDSFinder` which simply extracts CDS features from input sequences ([#8](https://github.com/zellerlab/GECCO/issues/8)). | |
17 - Support for annotating domains with "exclusive" HMMs to annotate genes with *at most* one HMM from the library. | |
18 | |
19 ### Changed | |
20 - `ProductType` is not restricted to MIBiG types anymore and can support any string as a base type identifier. | |
21 - `PyrodigalFinder` now uses `multiprocessing.pool.ThreadPool` instead of custom thread code thanks to `OrfFinder.find_genes` reentrancy introduced in Pyrodigal `v1.0`. | |
22 - `PyrodigalFinder` can now be used in single / non-meta mode from the API. | |
23 - BUmped minimum `rich` version to `12.3` to use `None` total in progress bars when the size of an HMM library is unknown. | |
24 | |
25 ### Fixed | |
26 - Broken MyPy type annotations in the `gecco.model` and `gecco.cli` modules. | |
16 | 27 |
28 | |
29 ## [v0.9.3] - 2022-05-13 | |
30 [v0.9.3]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.2...v0.9.3 | |
31 | |
32 ### Changed | |
33 - `--format` flag of `gecco annotate` and `gecco run` CLI commands is now made lowercase before giving value to `Bio.SeqIO`. | |
34 | |
35 ### Fixed | |
36 - Genes with duplicate IDs being silently ignored in `HMMER.run`. | |
37 | |
15 | 38 |
39 ## [v0.9.2] - 2022-04-11 | |
40 [v0.9.2]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.1...v0.9.2 | |
41 | |
42 ### Added | |
43 - Padding of short sequences with empty genes when predicting probabilities in `ClusterCRF`. | |
14 | 44 |
45 ## [v0.9.1] - 2022-04-05 | |
46 [v0.9.1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.1-alpha4...v0.9.1 | |
47 | |
48 ### Changed | |
49 - Make the `genes.tsv` and `features.tsv` table contain all genes even when they come from a contig too short to be processed by the CRF sliding window. | |
50 - Replaced the `--force-clusters-tsv` flag with a `--force-tsv` flag to force writing TSV tables even when no genes or clusters were found in `gecco run` or `gecco annotate`. | |
13 | 51 |
52 ## [v0.9.1-alpha4] - 2022-03-31 | |
53 [v0.9.1-alpha4]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.1-alpha3...v0.9.1-alpha4 | |
54 | |
55 Retrain internal model with: | |
56 ``` | |
57 $ python -m gecco -vv train --c1 0.4 --c2 0 --select 0.25 --window-size 20 \ | |
58 -f mibig-2.0.proG2.Pfam-v35.0.features.tsv \ | |
59 -c mibig-2.0.proG2.clusters.tsv \ | |
14 | 60 -g GECCO-data/data/embeddings/mibig-2.0.proG2.genes.tsv \ |
13 | 61 -o models/v0.9.1-alpha4 |
62 ``` | |
12 | 63 |
64 ## [v0.9.1-alpha3] - 2022-03-23 | |
65 [v0.9.1-alpha3]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.1-alpha2...v0.9.1-alpha3 | |
66 | |
67 ### Added | |
68 - `gecco.model.GeneTable` class to store gene coordinates independently of protein domains. | |
69 | |
70 ### Changed | |
71 - Refactored implementation of `load` and `dump` methods for `Table` classes into a dedicated base class. | |
72 - `gecco run` and `gecco annotate` now output a gene table in addition to the feature and cluster tables. | |
73 - `gecco train` expects a gene table instead of a GFF file for the gene coordinates. | |
11 | 74 |
75 ## [v0.9.1-alpha2] - 2022-03-23 | |
12 | 76 [v0.9.1-alpha2]: https://git.embl.de/grp-zeller/GECCO/compare/v0.9.1-alpha1...v0.9.1-alpha2 |
11 | 77 |
78 ### Fixed | |
79 - `TypeClassifier.trained` not being able to read unknown types from type tables. | |
10 | 80 |
81 ## [v0.9.1-alpha1] - 2022-03-20 | |
82 [v0.9.1-alpha1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.10...v0.9.1-alpha1 | |
83 Candidate release with support for a sliding window in the CRF prediction algorithm. | |
9 | 84 |
85 ## [v0.8.10] - 2022-02-23 | |
86 [v0.8.10]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.9...v0.8.10 | |
87 ### Fixed | |
88 - `--antismash-sideload` flag of `gecco run` causing command to crash. | |
8 | 89 |
90 ## [v0.8.9] - 2022-02-22 | |
91 [v0.8.9]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.8...v0.8.9 | |
92 ### Removed | |
93 - Prediction and support for the *Other* biosynthetic type of MIBiG clusters. | |
7 | 94 |
95 ## [v0.8.8] - 2022-02-21 | |
96 [v0.8.8]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.7...v0.8.8 | |
97 ### Fixed | |
98 - `ClusterRefiner` filtering method for edge genes not working as intended. | |
99 - `gecco run` and `gecco annotate` commands crashing on missing input files instead of nicely rendering the error. | |
5 | 100 |
6 | 101 ## [v0.8.7] - 2022-02-18 |
102 [v0.8.7]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.6...v0.8.7 | |
103 ### Fixed | |
104 - `interpro.json` metadata file not being included in distribution files. | |
105 - Missing docstring for `Protein.with_domains` method. | |
106 ### Changed | |
107 - Bump minimum `scikit-learn` version to `v1.0` for Python3.7+. | |
108 | |
109 ## [v0.8.6] - 2022-02-17 - YANKED | |
5 | 110 [v0.8.6]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.5...v0.8.6 |
111 ### Added | |
112 - CLI flag for enabling region masking for contigs processed by Prodigal. | |
113 - CLI flag for controlling region distance used for edge distance filtering. | |
114 ### Changed | |
115 - `gecco.model.Gene` and `gecco.model.Protein` are now immutable data classes. | |
116 - Bump minimum `pyrodigal` version to `v0.6.4` to use region masking. | |
117 - Implement filtering for extracted clusters based on distance to the contig edge. | |
118 - Store InterPro metadata file uncompressed for version-control integration. | |
119 ### Fixed | |
120 - Mark `BGC0000930` as `Terpene` in the type classifier data. | |
121 - Progress bar messages are now in consistent format. | |
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122 |
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123 ## [v0.8.5] - 2021-11-21 |
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124 [v0.8.5]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.4...v0.8.5 |
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125 ### Added |
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126 - Minimal compatibility support for running GECCO inside of Galaxy workflows. |
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127 |
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128 ## [v0.8.4] - 2021-09-26 |
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129 [v0.8.4]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.3-post1...v0.8.4 |
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130 ### Fixed |
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131 - `gecco convert gbk --format bigslice` failing to run because of outdated code ([#5](https://github.com/zellerlab/GECCO/issues/5)). |
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132 - `gecco convert gbk --format bigslice` not creating files with names conforming to BiG-SLiCE expected input. |
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133 ### Changed |
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134 - Bump minimum `pyrodigal` version to `v0.6.2` to use platform-accelerated code if supported. |
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135 |
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136 ## [v0.8.3-post1] - 2021-08-23 |
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137 [v0.8.3-post1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.3...v0.8.3-post1 |
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138 ### Fixed |
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139 - Wrong default value for `--threshold` being shown in `gecco run` help message. |
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140 |
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141 ## [v0.8.3] - 2021-08-23 |
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142 [v0.8.3]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.2...v0.8.3 |
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143 ### Changed |
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144 - Default probability threshold for segmentation to 0.3 (from 0.4). |
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145 |
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146 ## [v0.8.2] - 2021-07-31 |
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147 [v0.8.2]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.1...v0.8.2 |
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148 ### Fixed |
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149 - `gecco run` crashing on Python 3.6 because of missing `contextlib.nullcontext` class. |
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150 ### Changed |
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151 - `gecco run` and `gecco annotate` will not try to count the number of profiles when given an external HMM file with the `--hmm` flag. |
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152 - `PyHMMER.run` now reports the *p-value* of each domain in addition to the *e-value* as a `/note` qualifier. |
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153 |
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154 ## [v0.8.1] - 2021-07-29 |
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155 [v0.8.1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.8.0...v0.8.1 |
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156 ### Changed |
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157 - `gecco run` now filters out unneeded features before annotating, making it easier to analyze the results of a run with a custom `--model`. |
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158 ### Fixed |
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159 - `gecco` reporting about using Pfam `v33.1` while actually using `v34.0` because of an outdated field in `gecco/hmmer/Pfam.ini`. |
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160 ### Added |
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161 - Missing documentation for the `strand` attribute of `gecco.model.Gene`. |
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162 |
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163 ## [v0.8.0] - 2021-07-03 |
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164 [v0.8.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.7.0...v0.8.0 |
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165 ### Changed |
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166 - Retrain internal model using new sequence embeddings and remove broken/duplicate BGCs from MIBiG 2.0. |
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167 - Bump minimum `pyhmmer` version to `v0.4.0` to improve exception handling. |
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168 - Bump minimum `pyrodigal` version to `v0.5.0` to fix sequence decoding on some platforms. |
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169 - Use p-values instead of e-values to filter domains obtained with HMMER. |
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170 - `gecco cv` and `gecco train` now seed the RNG with a user-defined seed before shuffling rows of training data. |
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171 ### Fixed |
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172 - Extraction of BGC compositions for the type predictor while training. |
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173 - `ClusterCRF.trained` failing to open an external model. |
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174 ### Added |
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175 - `Domain.pvalue` attribute to access the p-value of a domain annotation. |
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176 - Mandatory `pvalue` column to `FeatureTable` objects. |
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177 - Support for loading several feature tables in `gecco train` and `gecco cv`. |
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178 - Warnings to `ClusterCRF.fit` when selecting uninformative features. |
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179 - `--correction` flag to `gecco train` and `gecco cv`, allowing to give a multiple testing correction method when computing p-values with the Fisher Exact Tests. |
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180 ### Removed |
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181 - Outdated `gecco embed` command. |
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182 - Unused `--truncate` flag from the `gecco train` CLI. |
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183 - Tigrfam domains, which is not improving performance on the new training data. |
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184 |
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185 ## [v0.7.0] - 2021-05-31 |
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186 [v0.7.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.6.3...v0.7.0 |
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187 ### Added |
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188 - Support for writing an AntiSMASH sideload JSON file after a `gecco run` workflow. |
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189 - Code for converting GenBank files in BiG-SLiCE compatible format with the `gecco convert` subcommand. |
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190 - Documentation about using GECCO in combination with AntiSMASH or BiG-SLiCE. |
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191 ### Changed |
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192 - Minimum Biopython version to `v1.73` for compatibility with older bioinformatics tooling. |
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193 - Internal domain composition shipped in the `gecco.types` with newer composition array obtained directly from MIBiG files. |
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194 ### Removed |
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195 - Outdated notice about `-vvv` verbosity level in the help message of the main `gecco` command. |
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196 |
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197 ## [v0.6.3] - 2021-05-10 |
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198 [v0.6.3]: https://git.embl.de/grp-zeller/GECCO/compare/v0.6.2...v0.6.3 |
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199 ### Fixed |
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200 - HMMER annotation not properly handling inputs with multiple contigs. |
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201 - Some progress bar totals displaying as floats in the CLI. |
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202 ### Changed |
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203 - `PyHMMER` now sets the `Z` and `domZ` values from the number of proteins given to the search pipeline. |
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204 - `gecco.cli` delegates imports to make CLI more responsive. |
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205 - `pkg_resources` has been replaced with `importlib.resources` and `importlib.metadata` where applicable. |
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206 - `multiprocessing.cpu_count` has been replaced with `os.cpu_count` where applicable. |
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207 |
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208 ## [v0.6.2] - 2021-05-04 |
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209 [v0.6.2]: https://git.embl.de/grp-zeller/GECCO/compare/v0.6.1...v0.6.2 |
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210 ### Fixed |
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211 - `gecco cv loto` crashing because of outdated code. |
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212 ### Changed |
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213 - Logging-style prompt will only display if GECCO is running with `-vv` flag. |
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214 ### Added |
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215 - GECCO bioRxiv paper reference to `Cluster.to_seq_record` output record. |
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216 |
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217 ## [v0.6.1] - 2021-03-15 |
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218 [v0.6.1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.6.0...v0.6.1 |
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219 ### Fixed |
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220 - Progress bar not being disabled by `-q` flag in CLI. |
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221 - Fallback to using HMM name if accession is not available in `PyHMMER`. |
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222 - Group genes by source contig and process them separately in `PyHMMER` to avoid bogus E-values. |
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223 ### Added |
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224 - `psutil` dependency to get the number of physical CPU cores on the host machine. |
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225 - Support for using an arbitrary mapping of positives to negatives in `gecco embed`. |
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226 ### Removed |
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227 - Unused and outdated `HMMER` and `DomainRow` classes from `gecco.hmmer`. |
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228 |
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229 ## [v0.6.0] - 2021-02-28 |
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230 [v0.6.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.5.5...v0.6.0 |
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231 ### Changed |
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232 - Updated internal model with a cleaned-up version of the MIBiG-2.0 |
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233 Pfam-33.1/Tigrfam-15.0 embedding. |
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234 - Updated internal InterPro catalog. |
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235 ### Fixed |
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236 - Features not being grouped together in `gecco cv` and `gecco train` |
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237 when provided with a feature table where rows were not sorted by |
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238 protein IDs. |
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239 |
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240 ## [v0.5.5] - 2021-02-28 |
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241 [v0.5.5]: https://git.embl.de/grp-zeller/GECCO/compare/v0.5.4...v0.5.5 |
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242 ### Fixed |
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243 - `gecco cv` bug causing only the last fold to be written. |
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244 |
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245 ## [v0.5.4] - 2021-02-28 |
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246 [v0.5.4]: https://git.embl.de/grp-zeller/GECCO/compare/v0.5.3...v0.5.4 |
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247 ### Changed |
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248 - Replaced `verboselogs`, `coloredlogs` and `better-exceptions` with `rich`. |
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249 ### Removed |
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250 - `tqdm` training dependency. |
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251 ### Added |
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252 - `gecco annotate` command to produce a feature table from a genomic file. |
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253 - `gecco embed` to embed BGCs into non-BGC regions using feature tables. |
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254 |
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255 ## [v0.5.3] - 2021-02-21 |
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256 [v0.5.3]: https://git.embl.de/grp-zeller/GECCO/compare/v0.5.2...v0.5.3 |
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257 ### Fixed |
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258 - Coordinates of genes in output GenBank files. |
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259 - Potential issue with the number of CPUs in `PyHMMER.run`. |
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260 ### Changed |
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261 - Bump required `pyrodigal` version to `v0.4.2` to fix buffer overflow. |
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262 |
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263 ## [v0.5.2] - 2021-01-29 |
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264 [v0.5.2]: https://git.embl.de/grp-zeller/GECCO/compare/v0.5.1...v0.5.2 |
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265 ### Added |
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266 - Support for downloading HMM files directly from GitHub releases assets. |
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267 - Validation of filtered HMMs with MD5 checksum. |
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268 ### Fixed |
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269 - Invalid coordinates of protein domains in GenBank output files. |
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270 - `gecco.interpro` module not being added to wheel distribution. |
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271 ### Changed |
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272 - Bump required `pyhmmer` version to `v0.2.1`. |
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273 |
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274 ## [v0.5.1] - 2021-01-15 |
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275 [v0.5.1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.5.0...v0.5.1 |
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276 ### Fixed |
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277 - `--hmm` flag being ignored in in `gecco run` command. |
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278 - `PyHMMER` using HMM names instead of accessions, causing issues with Pfam HMMs. |
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279 |
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280 ## [v0.5.0] - 2021-01-11 |
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281 [v0.5.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.4.5...v0.5.0 |
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282 ### Added |
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283 - Explicit support for Python 3.9. |
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284 ### Changed |
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285 - [`pyhmmer`](https://pypi.org/project/pyhmmer) is used to annotate protein sequences instead of HMMER3 binary `hmmsearch`. |
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286 - HMM files are stored in binary format to speedup parsing and reduce storage size. |
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287 - `tqdm` is now a *training*-only dependency. |
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288 - `gecco cv` now requires *training* dependencies. |
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289 |
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290 ## [v0.4.5] - 2020-11-23 |
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291 [v0.4.5]: https://git.embl.de/grp-zeller/GECCO/compare/v0.4.4...v0.4.5 |
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292 ### Added |
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293 - Additional `fold` column to cross-validation table output. |
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294 ### Changed |
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295 - Use sequence ID instead of protein ID to extract type from cluster in `gecco cv`. |
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296 - Install HMM data in pre-pressed format to make `hmmsearch` runs faster on short sequences. |
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297 - `gecco.orf` was rewritten to extract genes from input sequences in parallel. |
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298 |
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299 ## [v0.4.4] - 2020-09-30 |
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300 [v0.4.4]: https://git.embl.de/grp-zeller/GECCO/compare/v0.4.3...v0.4.4 |
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301 ### Added |
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302 - `gecco cv loto` command to run LOTO cross-validation using BGC types |
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303 for stratification. |
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304 - `header` keyword argument to `FeatureTable.dump` and `ClusterTable.dump` |
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305 to write the table without the column header allowing to append to an |
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306 existing table. |
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307 - `__getitem__` implementation for `FeatureTable` and `ClusterTable` |
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308 that returns a single row or a sub-table from a table. |
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309 ### Fixed |
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310 - `gecco cv` command now writes results iteratively instead of holding |
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311 the tables for every fold in memory. |
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312 ### Changed |
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313 - Bumped `pandas` training dependency to `v1.0`. |
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314 |
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315 ## [v0.4.3] - 2020-09-07 |
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316 [v0.4.3]: https://git.embl.de/grp-zeller/GECCO/compare/v0.4.2...v0.4.3 |
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317 ### Fixed |
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318 - GenBank files being written with invalid `/cds` feature type. |
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319 ### Changed |
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320 - Blocked installation of Biopython `v1.78` or newer as it removes `Bio.Alphabet` |
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321 and breaks the current code. |
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322 |
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323 ## [v0.4.2] - 2020-08-07 |
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324 [v0.4.2]: https://git.embl.de/grp-zeller/GECCO/compare/v0.4.1...v0.4.2 |
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325 ### Fixed |
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326 - `TypeClassifier.predict_types` using inverse type probabilities when |
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327 given several clusters to process. |
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328 |
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329 ## [v0.4.1] - 2020-08-07 |
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330 [v0.4.1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.4.0...v0.4.1 |
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331 ### Fixed |
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332 - `gecco run` command crashing on input sequences not containing any genes. |
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333 |
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334 ## [v0.4.0] - 2020-08-06 |
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335 [v0.4.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.3.0...v0.4.0 |
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336 ### Added |
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337 - `gecco.model.ProductType` enum to model the biosynthetic class of a BGC. |
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338 ### Removed |
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339 - `pandas` interaction from internal data model. |
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340 - `ClusterCRF` code specific to cross-validation. |
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341 ### Changed |
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342 - `pandas`, `fisher` and `statsmodels` dependencies are now optional. |
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343 - `gecco train` command expects a cluster table in addition to the feature |
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344 table to know the types of the input BGCs. |
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345 |
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346 ## [v0.3.0] - 2020-08-03 |
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347 [v0.3.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.2.2...v0.3.0 |
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348 ### Changed |
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349 - Replaced Nearest-Neighbours classifier with Random Forest to perform type |
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350 prediction for candidate BGCs. |
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351 - `gecco.knn` module was renamed to implementation-agnostic name `gecco.types`. |
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352 ### Fixed |
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353 - Extraction of domain composition taking a long time in `gecco train` command. |
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354 ### Removed |
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355 - `--metric` argument to the `gecco run` CLI command. |
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356 |
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357 ## [v0.2.2] - 2020-07-31 |
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358 [v0.2.2]: https://git.embl.de/grp-zeller/GECCO/compare/v0.2.1...v0.2.2 |
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359 ### Changed |
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360 - `Domain` and `Gene` can now carry qualifiers that are used when they |
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361 are translated to a sequence feature. |
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362 ### Added |
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363 - InterPro names, accessions, and HMMER e-value for each annotated domain |
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364 in GenBank output files. |
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365 |
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366 ## [v0.2.1] - 2020-07-23 |
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367 [v0.2.1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.2.0...v0.2.1 |
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368 ### Fixed |
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369 - Various potential crashes in `ClusterRefiner` code. |
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370 ### Removed |
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371 - Uneeded feature dictionary filtering in `ClusterCRF` for models with |
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372 Fisher Exact Test feature selection. |
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373 |
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374 ## [v0.2.0] - 2020-07-23 |
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375 [v0.2.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.1.1...v0.2.0 |
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376 ### Fixed |
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377 - `pandas` warning about unsorted columns in `gecco run`. |
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378 ### Removed |
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379 - `Gene.probability` property, replaced by `Gene.maximum_probability` and |
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380 `Gene.average_probability` properties to be explicit. |
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381 ### Changed |
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382 - Internal model now uses `Pfam` and `Tigrfam` with the top 35% features |
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383 selected with Fisher's Exact Test. |
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384 - `ClusterRefiner` now removes genes on `Cluster` edges if they do not |
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385 contain any domain annotation. |
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386 |
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387 ## [v0.1.1] - 2020-07-22 |
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388 [v0.1.1]: https://git.embl.de/grp-zeller/GECCO/compare/v0.1.0...v0.1.1 |
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389 ### Added |
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390 - `ClusterCRF.predict_probabilities` to annotate a list of `Gene`. |
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391 ### Changed |
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392 - BGC probability is now stored at the `Domain` level instead of at the `Gene` |
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393 level, independently of the feature extraction level used by the CRF. |
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394 - `ClusterKNN` will use the model path provided to `gecco run` if any. |
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395 ### Docs |
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396 - Added this changelog file to document changes in the code. |
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397 - Added documentation to `gecco` submodules missing some. |
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398 - Included the `CHANGELOG.md` file to the generated docs. |
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399 |
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400 ## [v0.1.0] - 2020-07-17 |
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401 [v0.1.0]: https://git.embl.de/grp-zeller/GECCO/compare/v0.0.1...v0.1.0 |
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402 Initial release. |
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403 |
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404 ## [v0.0.1] - 2018-08-13 |
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405 [v0.0.1]: https://git.embl.de/grp-zeller/GECCO/compare/37afb97...v0.0.1 |
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406 Proof-of-concept. |