Greg Landrum 2ee798ddca Add support for the rest of the v3000 atom properties (#3007) ...

* Add convenience functions for generating v3K mol blocks and mol files

* first pass at parsing/writing the remaining atom properties from the CTAB spec

* handle SUBST

* write out the bond props that were being read but not written

* add an additional test

* fix a couple of problems caught in review

2020-03-14 04:58:07 +01:00

..

test_data

Unset executable flag

2019-10-10 20:18:43 +09:00

Atom.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

Bond.cpp

Fixes #2450 (#2457)

2019-05-22 09:23:44 -04:00

CMakeLists.txt

- avoid a build failure on Windows (#2399)

2019-04-07 11:38:26 +02:00

CompressedSDMolSupplier.cpp

Fixes #2436

2019-05-13 11:01:59 +02:00

Conformer.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

EditableMol.cpp

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

ForwardSDMolSupplier.cpp

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

MaeMolSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

Mol.cpp

Allow custom post-match filters for substructure matching (#2927)

2020-02-04 11:22:38 -05:00

MolBundle.cpp

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

MolOps.cpp

cleanup of the SMILES/SMARTS parsing and writing code (#2912)

2020-01-29 15:13:39 +01:00

MolSupplier.h

Rework MaeMolSupplier, fix #2617 (#2620)

2019-12-03 15:04:23 +01:00

MonomerInfo.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

PDBWriter.cpp

raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)

2019-08-19 11:27:47 -04:00

props.hpp

Add Properties interface to ChemicalReactions (#1848)

2018-05-05 04:39:10 +02:00

Queries.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

rdchem.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

rdchem.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

rdmolfiles.cpp

Add support for the rest of the v3000 atom properties (#3007)

2020-03-14 04:58:07 +01:00

rdmolfiles.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

rdmolops.cpp

Cleanups and additional tests to improve test coverage (#2852)

2020-01-09 16:07:55 -05:00

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

update supplier documentation to reflect python 3 iterator syntax (#2719)

2019-10-17 12:05:36 -04:00

RingInfo.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

rough_test.py

adds a one-liner for getting a vector of random smiles for a molecule (#3002)

2020-03-12 13:10:29 -04:00

SDMolSupplier.cpp

update supplier documentation to reflect python 3 iterator syntax (#2719)

2019-10-17 12:05:36 -04:00

SDWriter.cpp

raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)

2019-08-19 11:27:47 -04:00

seqs.hpp

Fix/github1366 (#1382)

2017-03-28 16:01:36 -04:00

SmilesMolSupplier.cpp

update supplier documentation to reflect python 3 iterator syntax (#2719)

2019-10-17 12:05:36 -04:00

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

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

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

update supplier documentation to reflect python 3 iterator syntax (#2719)

2019-10-17 12:05:36 -04:00

TDTWriter.cpp

raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)

2019-08-19 11:27:47 -04:00

testConformer.py

yapf formatting of recent changes to Python code in rdkit and Code

2016-10-24 11:57:08 -04:00

testPropertyLists.py

support reading/writing atom props from SD files (#2297)

2019-03-03 13:17:13 -05:00

testSGroups.py

[WIP] Make StructureGroups editable from Python (#2692)

2019-10-15 22:32:26 -04:00

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