Mercurial > repos > bgruening > openbabel_compound_convert

comparison distance_finder.py @ 12:1c66bf08f687 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:13 -0400
parents e6011617c748
children 1400d1977e7b
comparison
equal deleted inserted replaced
11:b59c91adeac1 12:1c66bf08f687
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 """