pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-05 22:04:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
bae005bd75e479cddccdfde9ecee44c939cb9d22
rdkit/Code/GraphMol
History
Brian Kelley bae005bd75 Dev/expose setquery to python (#2088) 
* Expose SetQuery to python

* Add a default for maximum products generated by a reaction (maxProducts=1000)

* Add better documentation for test that used to raise exception

* properly import rdqueries
2018-10-08 22:26:52 +02:00
..
Basement/FeatTrees
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
ChemReactions
Fixes #1632 (#2076)
2018-10-02 11:41:02 -04:00
ChemTransforms
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
Depictor
Fixes #2027 (#2028)
2018-09-08 15:31:48 -04:00
Descriptors
add test for inertial shape factor
2018-09-17 08:47:11 +02:00
DistGeomHelpers
Fixes #2057 (#2091)
2018-10-05 08:18:44 -04:00
FileParsers
Fix 2D/3D interpretation of V2000 ctabs (#2083)
2018-10-03 21:05:33 +02:00
FilterCatalog
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
Fingerprints
add the appropriate exports for the new fingerprint code (#2098)
2018-10-08 11:10:23 +02:00
FMCS
Fixes #2034 (#2035)
2018-09-17 06:50:54 +02:00
ForceFieldHelpers
Fixes #2057 (#2091)
2018-10-05 08:18:44 -04:00
FragCatalog
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
libs
initial import
2006-05-06 22:20:08 +00:00
MMPA
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
MolAlign
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
MolCatalog
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
MolChemicalFeatures
Fixes #2057 (#2091)
2018-10-05 08:18:44 -04:00
MolDraw2D
Fixes #2063 (#2075)
2018-10-02 11:39:37 -04:00
MolDrawing
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
MolHash
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
MolInterchange
fixes #2046 (#2047)
2018-09-18 04:48:43 +02:00
MolStandardize
add export flags for the MolStandardize library (#2072)
2018-09-29 07:43:07 +02:00
MolTransforms
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
PartialCharges
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
ReducedGraphs
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
RGroupDecomposition
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
ShapeHelpers
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
SLNParse
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
SmilesParse
Fix #2042 allowing python/c++ randomizer smiles generator (#2059)
2018-10-08 11:09:42 +02:00
StructChecker
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
Subgraphs
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
Substruct
Add missing boost header (#2016)
2018-09-05 05:52:42 +02:00
SubstructLibrary
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
test_data
Fixes #1936 (#1945)
2018-07-05 11:53:54 -04:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Trajectory
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
Wrap
Dev/expose setquery to python (#2088)
2018-10-08 22:26:52 +02:00
AddHs.cpp
Modify removeHs so that it does not remove degree 0 atoms (#2089)
2018-10-05 13:43:09 -04:00
AdjustQuery.cpp
Fixes #1943 (#1954)
2018-07-16 10:27:08 -04:00
Aromaticity.cpp
Fix github1928 (#1946)
2018-07-14 12:32:38 -04:00
Atom.cpp
run clang-format with c++-11 style over that
2017-04-22 17:19:10 +02:00
Atom.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
atomic_data.cpp
Fixes #1668 (#1669)
2017-12-21 05:45:24 +01:00
atomic_data.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
AtomIterators.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
AtomIterators.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
blah
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
blah.hpp
[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
2017-11-15 06:53:31 +01:00
Bond.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
Bond.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
BondIterators.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
BondIterators.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
bulktest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Canon.cpp
Fix #2042 allowing python/c++ randomizer smiles generator (#2059)
2018-10-08 11:09:42 +02:00
Canon.h
Fix #2042 allowing python/c++ randomizer smiles generator (#2059)
2018-10-08 11:09:42 +02:00
catch_tests.cpp
Modify removeHs so that it does not remove degree 0 atoms (#2089)
2018-10-05 13:43:09 -04:00
Chirality.cpp
Fixes #1850 (#2087)
2018-10-04 08:29:50 -04:00
Chirality.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
CMakeLists.txt
Modify removeHs so that it does not remove degree 0 atoms (#2089)
2018-10-05 13:43:09 -04:00
Conformer.cpp
Merge branch 'master' into modern_cxx
2017-10-05 05:58:38 +02:00
Conformer.h
Fix 2D/3D interpretation of V2000 ctabs (#2083)
2018-10-03 21:05:33 +02:00
ConjugHybrid.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
cptest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
details.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
FindRings.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
GraphMol.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
GraphMol.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
hanoitest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
itertest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Kekulize.cpp
Fixes #1703 (#1714)
2018-01-08 20:06:42 -05:00
Matrices.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
memtest1.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolBundle.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
MolDiscriminators.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
MolOps.cpp
correct mistake in halogen cleanup and add test cases, fix for #2020 (#2021)
2018-09-05 16:13:50 +02:00
MolOps.h
Modify removeHs so that it does not remove degree 0 atoms (#2089)
2018-10-05 13:43:09 -04:00
molopstest.cpp
Modify removeHs so that it does not remove degree 0 atoms (#2089)
2018-10-05 13:43:09 -04:00
MolPickler.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
MolPickler.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
MonomerInfo.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
new_canon.cpp
Fixes #1735 (#1743)
2018-02-15 05:39:02 +01:00
new_canon.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
PeriodicTable.cpp
Switch from boost::thread to std::thread (#1745)
2018-02-22 03:43:07 +01:00
PeriodicTable.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
QueryAtom.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
QueryAtom.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
QueryBond.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
QueryBond.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
QueryOps.cpp
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
QueryOps.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
querytest.cpp
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
RDKitBase.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
RDKitQueries.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
regress.txt
initial import
2006-05-06 22:20:08 +00:00
Renumber.cpp
Fixes #1735 (#1743)
2018-02-15 05:39:02 +01:00
resMolSupplierTest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Resonance.cpp
Fix for issue #1730 (#1792)
2018-03-25 06:38:34 +02:00
Resonance.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
RingInfo.cpp
a number of other small changes from manually reviewing the PR
2017-04-22 17:24:57 +02:00
RingInfo.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
Rings.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
ROMol.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
ROMol.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
RWMol.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
RWMol.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
SanitException.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
sanitTest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
StereoGroup.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
StereoGroup.h
add export flags for the MolStandardize library (#2072)
2018-09-29 07:43:07 +02:00
test1.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
test_list.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00
test-valgrind.cpp
Fix memory leak in Dict operator= (#2061)
2018-09-28 14:03:04 +02:00
testCanon.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testChirality.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
testMolBundle.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testPickler.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
testPicklerGlobalSettings.cpp
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
UnitTestQueryMol.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00