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802ea89ea792d60beba276cb9098983e8a3cbbdb
rdkit/Code/GraphMol/Wrap
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Kazuya Ujihara 6767edc1b8 fix example of SmilesToMol (#3575)
2020-11-24 04:59:21 +01:00
..
test_data
Fixes #3553 (#3554)
2020-11-09 08:06:14 -05:00
Atom.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Bond.cpp
Python wrapper: SetQuery and ExpandQuery for bonds (#3172)
2020-05-19 09:16:43 +02:00
Chirality.cpp
Updated code for chirality perception (#3324)
2020-09-02 15:00:29 +02:00
ChiralityOps.cpp
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
CMakeLists.txt
[GSoC-2020] Generalized and Multithreaded File Reader (#3363)
2020-10-09 04:31:05 +02:00
CompressedSDMolSupplier.cpp
fix the CompressedSDMolSupplier python iterator interface (#3204)
2020-06-10 05:09:15 +02:00
Conformer.cpp
Fixes #3492 (#3527)
2020-11-03 06:35:07 +01:00
EditableMol.cpp
Dev/pvs studio cleanups2 (#2877)
2020-01-22 15:10:58 +01:00
ForwardSDMolSupplier.cpp
Fix the compressed sd mol supplier and cleanup the python iterators (#3202)
2020-07-03 13:15:07 +02:00
MaeMolSupplier.cpp
Fix the compressed sd mol supplier and cleanup the python iterators (#3202)
2020-07-03 13:15:07 +02:00
Mol.cpp
Fixes #3492 (#3527)
2020-11-03 06:35:07 +01:00
MolBundle.cpp
Support enumerating some mol file features into MolBundles (#3257)
2020-07-11 12:54:23 +02:00
MolOps.cpp
add a version for the pattern fingerprint (#3496)
2020-10-15 15:33:19 +02:00
MolSupplier.h
removes function which is an exact duplicate of another function (#3524)
2020-11-04 12:50:55 +01:00
MonomerInfo.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
MultithreadedMolSupplier.h
[GSoC-2020] Generalized and Multithreaded File Reader (#3363)
2020-10-09 04:31:05 +02:00
MultithreadedSDMolSupplier.cpp
[GSoC-2020] Generalized and Multithreaded File Reader (#3363)
2020-10-09 04:31:05 +02:00
MultithreadedSmilesMolSupplier.cpp
[GSoC-2020] Generalized and Multithreaded File Reader (#3363)
2020-10-09 04:31:05 +02:00
PDBWriter.cpp
raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)
2019-08-19 11:27:47 -04:00
props.hpp
Address build warnings (#3082)
2020-04-17 14:40:15 +02:00
Queries.cpp
Fixes #3198 (#3200)
2020-05-30 10:58:20 -04:00
rdchem.cpp
Fixes #3492 (#3527)
2020-11-03 06:35:07 +01:00
rdchem.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
rdmolfiles.cpp
fix example of SmilesToMol (#3575)
2020-11-24 04:59:21 +01:00
rdmolfiles.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
rdmolops.cpp
Updated code for chirality perception (#3324)
2020-09-02 15:00:29 +02:00
rdmolops.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
rdqueries.cpp
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
rdTrajectory.cpp
- added miising Code/GraphMol/Wrap/rdTrajectory.cpp
2016-05-11 19:56:32 +01:00
ResonanceMolSupplier.cpp
removes function which is an exact duplicate of another function (#3524)
2020-11-04 12:50:55 +01:00
RingInfo.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
rough_test.py
Fixes #3553 (#3554)
2020-11-09 08:06:14 -05:00
SDMolSupplier.cpp
removes function which is an exact duplicate of another function (#3524)
2020-11-04 12:50:55 +01:00
SDWriter.cpp
raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)
2019-08-19 11:27:47 -04:00
seqs.hpp
Fixes #3492 (#3527)
2020-11-03 06:35:07 +01:00
SmilesMolSupplier.cpp
Fix the compressed sd mol supplier and cleanup the python iterators (#3202)
2020-07-03 13:15:07 +02:00
SmilesWriter.cpp
raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)
2019-08-19 11:27:47 -04:00
StereoGroup.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
SubstanceGroup.cpp
add methods to allow the following properties from SubstanceGroups to be cleared: (#3547)
2020-11-03 12:02:25 -05:00
substructmethods.h
Allow custom post-match filters for substructure matching (#2927)
2020-02-04 11:22:38 -05:00
Table.cpp
Add python wraps (#1259)
2017-01-16 10:16:48 +01:00
TDTMolSupplier.cpp
Fix the compressed sd mol supplier and cleanup the python iterators (#3202)
2020-07-03 13:15:07 +02:00
TDTWriter.cpp
raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)
2019-08-19 11:27:47 -04:00
testConformer.py
Fixes #3492 (#3527)
2020-11-03 06:35:07 +01:00
testMultithreadedMolSupplier.py
[GSoC-2020] Generalized and Multithreaded File Reader (#3363)
2020-10-09 04:31:05 +02:00
testPropertyLists.py
support reading/writing atom props from SD files (#2297)
2019-03-03 13:17:13 -05:00
testSGroups.py
add methods to allow the following properties from SubstanceGroups to be cleared: (#3547)
2020-11-03 12:02:25 -05:00
testThreads.py
Remove a bunch of Python2-related warts (#2315)
2019-03-06 20:43:49 -05:00
testTrajectory.py
Remove a bunch of Python2-related warts (#2315)
2019-03-06 20:43:49 -05:00
Trajectory.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00