Mercurial > repos > bgruening > ctb_rdkit_descriptors
comparison dimorphite_dl.py @ 8:a1c53f0533b0 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
| author | bgruening |
|---|---|
| date | Wed, 17 Feb 2021 12:59:43 +0000 |
| parents | 414edd9ea77d |
| children | 0993ac4f4a23 |
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| 7:cf725c82c865 | 8:a1c53f0533b0 |
|---|---|
| 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: |