Mercurial > repos > bgruening > openbabel_spectrophore_search

comparison distance_finder.py @ 12:afd14e10a318 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:35:45 -0400
parents 3d91d24e89c5
children 9ce9f996b941
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11:d92ada24e4ad 12:afd14e10a318
10 # Each record in the SDF input is read and the closest heavy atom to each of the reference points is recorded as 10 # Each record in the SDF input is read and the closest heavy atom to each of the reference points is recorded as
11 # a property named distance1 where the numeric part is the index (starting from 1) of the points (in that example 11 # a property named distance1 where the numeric part is the index (starting from 1) of the points (in that example
12 # there would be properties for distance1, distance2 and distance3. 12 # there would be properties for distance1, distance2 and distance3.
13 13
14 import argparse, os, sys, math 14 import argparse, os, sys, math
15
15 from openbabel import pybel 16 from openbabel import pybel
16
17 17
18 18
19 def log(*args, **kwargs): 19 def log(*args, **kwargs):
20 """Log output to STDERR 20 """Log output to STDERR
21 """ 21 """