Mercurial > repos > bgruening > enumerate_charges

comparison dimorphite_dl.py @ 4:9a2b0af78abc draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:57:32 +0000
parents 759010d2e9cd
children a9b3a2912c08
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3:05f42f1f1a7a 4:9a2b0af78abc
1 # flake8: noqa
1 # Copyright 2018 Jacob D. Durrant 2 # Copyright 2018 Jacob D. Durrant
2 # 3 #
3 # Licensed under the Apache License, Version 2.0 (the "License"); 4 # Licensed under the Apache License, Version 2.0 (the "License");
4 # you may not use this file except in compliance with the License. 5 # you may not use this file except in compliance with the License.
5 # You may obtain a copy of the License at 6 # You may obtain a copy of the License at
16 This script identifies and enumerates the possible protonation sites of SMILES 17 This script identifies and enumerates the possible protonation sites of SMILES
17 strings. 18 strings.
18 """ 19 """
19 20
20 from __future__ import print_function 21 from __future__ import print_function
21 import copy
22 import os 22 import os
23 import argparse 23 import argparse
24 import sys 24 import sys
25 25
26 try: 26 try: