Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / rdkit/rdkit issues and pull requests

#2195 - No error on a molecule with incorrect valence

Issue - State: closed - Opened by shayakhmetov about 6 years ago - 9 comments
Labels: bug, stale

#2195 - No error on a molecule with incorrect valence

Issue - State: open - Opened by shayakhmetov about 6 years ago - 8 comments
Labels: bug, stale

#2194 - Change color of DrawString func

Issue - State: closed - Opened by LivC193 about 6 years ago - 4 comments
Labels: stale

#2194 - Change color of DrawString func

Issue - State: open - Opened by LivC193 about 6 years ago - 3 comments
Labels: stale

#2192 - Cartridge: v11 JIT fails during install for adapter.cpp/adapter.bc

Issue - State: closed - Opened by mbanck about 6 years ago - 7 comments
Labels: stale

#2192 - Cartridge: v11 JIT fails during install for adapter.cpp/adapter.bc

Issue - State: open - Opened by mbanck about 6 years ago - 6 comments
Labels: stale

#2191 - Figures in documentation look better than the ones actually produced.

Issue - State: closed - Opened by sorenwacker about 6 years ago - 1 comment

#2190 - Rdkit.Chem.Draw.savefig() creates empty figures

Issue - State: closed - Opened by sorenwacker about 6 years ago - 1 comment

#2189 - _checkAmideEster14 does not detect amide in bounds matrix initialization (bug)

Issue - State: closed - Opened by hjuinj about 6 years ago - 2 comments
Labels: stale

#2189 - _checkAmideEster14 does not detect amide in bounds matrix initialization (bug)

Issue - State: open - Opened by hjuinj about 6 years ago - 1 comment
Labels: stale

#2171 - Problem installating rdkit ModuleNotFoundError: No module named 'rdkit'

Issue - State: closed - Opened by sbhakat about 6 years ago - 17 comments
Labels: question

#2166 - MCS misses a ring with equivalent atoms

Issue - State: closed - Opened by Mickdub over 6 years ago - 4 comments
Labels: question, stale

#2166 - MCS misses a ring with equivalent atoms

Issue - State: open - Opened by Mickdub over 6 years ago - 3 comments
Labels: question, stale

#2164 - DrawRDKBits raised RDKit error when it applied to the compounds that contains imidazole.

Issue - State: closed - Opened by yamasakih over 6 years ago - 2 comments
Labels: bug

#2143 - Segfault for recent conda-forge install

Issue - State: open - Opened by pstjohn over 6 years ago - 5 comments
Labels: stale

#2143 - Segfault for recent conda-forge install

Issue - State: closed - Opened by pstjohn over 6 years ago - 6 comments
Labels: stale

#2139 - Mix of aromatic atoms and aliphatic bonds incorrectly passes sanitization

Issue - State: open - Opened by greglandrum over 6 years ago - 1 comment
Labels: bug, stale

#2139 - Mix of aromatic atoms and aliphatic bonds incorrectly passes sanitization

Issue - State: closed - Opened by greglandrum over 6 years ago - 2 comments
Labels: bug, stale

#2136 - MemoryError from rdMolStandardize.Cleanup

Issue - State: open - Opened by greglandrum over 6 years ago - 2 comments
Labels: bug, stale

#2136 - MemoryError from rdMolStandardize.Cleanup

Issue - State: closed - Opened by greglandrum over 6 years ago - 3 comments
Labels: bug, stale

#2133 - Please use external package for 'catch'

Issue - State: open - Opened by yurivict over 6 years ago - 6 comments
Labels: stale

#2133 - Please use external package for 'catch'

Issue - State: open - Opened by yurivict over 6 years ago - 6 comments
Labels: stale

#2132 - Program freezing on enumerate stereochemistry

Issue - State: closed - Opened by b-mahjour over 6 years ago - 1 comment
Labels: question

#2125 - 2018_09_1b1: catch.hpp missing?

Issue - State: closed - Opened by balducci over 6 years ago - 5 comments
Labels: question, stale

#2125 - 2018_09_1b1: catch.hpp missing?

Issue - State: open - Opened by balducci over 6 years ago - 4 comments
Labels: question, stale

#2120 - Add fingerprint bit rendering support for the new fingerprint generators

Issue - State: closed - Opened by greglandrum over 6 years ago - 2 comments
Labels: enhancement, stale

#2120 - Add fingerprint bit rendering support for the new fingerprint generators

Issue - State: open - Opened by greglandrum over 6 years ago - 1 comment
Labels: enhancement, stale

#2118 - Compilation issue with RDKit on CentOs 7

Issue - State: closed - Opened by poganyp over 6 years ago - 3 comments
Labels: stale

#2118 - Compilation issue with RDKit on CentOs 7

Issue - State: open - Opened by poganyp over 6 years ago - 2 comments
Labels: stale

#2114 - testEnumeration ..................***Exception: SegFault

Issue - State: closed - Opened by pavlovnicola over 6 years ago - 6 comments
Labels: stale

#2114 - testEnumeration ..................***Exception: SegFault

Issue - State: open - Opened by pavlovnicola over 6 years ago - 5 comments
Labels: stale

#2112 - ImportError: DLL load failed: The specified module could not be found.

Issue - State: closed - Opened by shashany over 6 years ago - 4 comments
Labels: stale

#2110 - Port EnumerateStereoisomers to C++

Issue - State: closed - Opened by greglandrum over 6 years ago - 17 comments
Labels: enhancement, stale

#2107 - Allow ctest to run memcheck on tests

Issue - State: open - Opened by ricrogz over 6 years ago - 6 comments
Labels: enhancement, stale

#2107 - Allow ctest to run memcheck on tests

Issue - State: closed - Opened by ricrogz over 6 years ago - 7 comments
Labels: enhancement, stale

#2104 - Find externally installed maeparser and coordgenlibs dynamic libraries

Issue - State: closed - Opened by smoe over 6 years ago - 9 comments
Labels: stale

#2104 - Find externally installed maeparser and coordgenlibs dynamic libraries

Issue - State: open - Opened by smoe over 6 years ago - 8 comments
Labels: stale

#2056 - Check/update data for atomic masses

Issue - State: open - Opened by greglandrum over 6 years ago - 4 comments
Labels: enhancement, stale

#2056 - Check/update data for atomic masses

Issue - State: open - Opened by greglandrum over 6 years ago - 4 comments
Labels: enhancement, stale

#2054 - mmCIF parser

Issue - State: closed - Opened by tdudgeon over 6 years ago - 18 comments
Labels: enhancement, Hackathon idea, stale

#2042 - Ability to generate a list of possible smiles representation for a given molecule

Issue - State: closed - Opened by thegodone over 6 years ago - 5 comments
Labels: enhancement, Hackathon idea

#2033 - rkit compiled for python 2.7 wont run

Issue - State: closed - Opened by SRaent over 6 years ago - 11 comments
Labels: stale

#2024 - Depicting from molfile: Wrong bond getting wegded

Issue - State: closed - Opened by kienerj over 6 years ago - 2 comments
Labels: question

#2011 - ERROR SMARTS matching SMILES

Issue - State: closed - Opened by simonmb over 6 years ago - 28 comments
Labels: question

#2006 - CanonicalRankAtoms gives different ranking for same molecule generated from different SMILES

Issue - State: closed - Opened by ChayaSt over 6 years ago - 7 comments
Labels: question

#1930 - blah{.hpp}?

Issue - State: closed - Opened by skearnes over 6 years ago - 4 comments
Labels: stale

#1930 - blah{.hpp}?

Issue - State: closed - Opened by skearnes over 6 years ago - 4 comments
Labels: stale

#1929 - Using the coordgen library seems to cause a seg fault

Issue - State: closed - Opened by JoshuaMeyers over 6 years ago - 4 comments
Labels: bug

#1899 - Customizing AtomCompare

Issue - State: closed - Opened by kristofarkas over 6 years ago - 6 comments
Labels: enhancement, stale

#1899 - Customizing AtomCompare

Issue - State: closed - Opened by kristofarkas over 6 years ago - 6 comments
Labels: enhancement, stale

#1880 - error on SDMolSupplier when kekulize is False

Issue - State: open - Opened by jaechanglim over 6 years ago - 3 comments

#1880 - error on SDMolSupplier when kekulize is False

Issue - State: open - Opened by jaechanglim over 6 years ago - 3 comments

#1879 - Problem of EEM charges with iodine

Issue - State: open - Opened by sriniker over 6 years ago - 13 comments

#1879 - Problem of EEM charges with iodine

Issue - State: open - Opened by sriniker over 6 years ago - 13 comments

#1877 - Molecule does not have substructure match with its fragments

Issue - State: closed - Opened by LizzAlice over 6 years ago - 1 comment
Labels: question

#1868 - Atom index out of range error

Issue - State: closed - Opened by A-Thakkar almost 7 years ago - 8 comments
Labels: bug

#1866 - Make svg xmlns prefix use more consistent

Pull Request - State: closed - Opened by mcs07 almost 7 years ago - 1 comment
Labels: enhancement

#1865 - Don't manually set RDConfig paths in conda env

Pull Request - State: closed - Opened by mcs07 almost 7 years ago - 3 comments
Labels: enhancement

#1864 - Fix compatibility with Boost 1.67+

Pull Request - State: closed - Opened by mcs07 almost 7 years ago - 3 comments
Labels: enhancement

#1863 - Weird looking molecules with Draw.MolToFile(mol, imageName)

Issue - State: closed - Opened by redBirdTx almost 7 years ago - 1 comment
Labels: question

#1852 - EmbedMolecule not respecting double-bond stereochemistry in rings

Issue - State: closed - Opened by jasondbiggs almost 7 years ago - 3 comments
Labels: enhancement

#1841 - Error about isomeric SMILES to molecules and stereo type of bonds

Issue - State: closed - Opened by kaihua8910 almost 7 years ago - 1 comment
Labels: question

#1831 - VDW Radius Lookup Values?

Issue - State: closed - Opened by paconius almost 7 years ago - 26 comments
Labels: question, good for beginners

#1831 - VDW Radius Lookup Values?

Issue - State: closed - Opened by paconius almost 7 years ago - 26 comments
Labels: question, good for beginners

#1819 - Fail to assign bond type for some double/triple bond molecules

Issue - State: closed - Opened by platinhom almost 7 years ago - 6 comments
Labels: stale

#1818 - Chiral hydrogens are mostly facing inwards the ring in 2d depiction

Issue - State: closed - Opened by lpravda almost 7 years ago - 3 comments
Labels: bug, stale

#1818 - Chiral hydrogens are mostly facing inwards the ring in 2d depiction

Issue - State: closed - Opened by lpravda almost 7 years ago - 3 comments
Labels: bug, stale

#1803 - Aromaticity Model Choice During Substructural Search

Issue - State: open - Opened by hjuinj almost 7 years ago - 9 comments
Labels: stale

#1803 - Aromaticity Model Choice During Substructural Search

Issue - State: closed - Opened by hjuinj almost 7 years ago - 10 comments
Labels: stale

#1799 - anaconda & python2

Issue - State: closed - Opened by rmrmg almost 7 years ago - 7 comments
Labels: question

#1789 - Need to build python binding separately

Issue - State: open - Opened by yurivict almost 7 years ago - 5 comments
Labels: question

#1789 - Need to build python binding separately

Issue - State: open - Opened by yurivict almost 7 years ago - 5 comments
Labels: question

#1783 - MDL MOL file properties block parsing issue

Issue - State: open - Opened by pankajxyz almost 7 years ago - 5 comments
Labels: stale

#1783 - MDL MOL file properties block parsing issue

Issue - State: closed - Opened by pankajxyz almost 7 years ago - 6 comments
Labels: stale

#1782 - how to change the swig type to types in c#

Issue - State: closed - Opened by greatlse almost 7 years ago - 6 comments
Labels: stale

#1782 - how to change the swig type to types in c#

Issue - State: open - Opened by greatlse almost 7 years ago - 5 comments
Labels: stale

#1768 - Bad valences accepted by SMILES parser

Issue - State: open - Opened by jasondbiggs almost 7 years ago - 2 comments
Labels: stale

#1768 - Bad valences accepted by SMILES parser

Issue - State: closed - Opened by jasondbiggs almost 7 years ago - 3 comments
Labels: stale

#1766 - 3 Error got when running ctest after installed in Windows 10

Issue - State: open - Opened by NKUCodingCat almost 7 years ago - 6 comments
Labels: stale

#1766 - 3 Error got when running ctest after installed in Windows 10

Issue - State: closed - Opened by NKUCodingCat almost 7 years ago - 7 comments
Labels: stale

#1760 - Create test cases in rdkit.Avalon

Issue - State: closed - Opened by greglandrum almost 7 years ago - 3 comments
Labels: enhancement, good for beginners, stale

#1759 - Small issues with EmbedParameters

Issue - State: open - Opened by sriniker almost 7 years ago - 2 comments
Labels: stale

#1759 - Small issues with EmbedParameters

Issue - State: closed - Opened by sriniker almost 7 years ago - 3 comments
Labels: stale

#1758 - Matching of stereochemistry queries from complex atomic SMARTS is wrong

Issue - State: closed - Opened by greglandrum almost 7 years ago - 4 comments
Labels: bug, stale

#1758 - Matching of stereochemistry queries from complex atomic SMARTS is wrong

Issue - State: open - Opened by greglandrum almost 7 years ago - 3 comments
Labels: bug, stale

#1755 - Can't kekulize mol.

Issue - State: open - Opened by cuzzo87 almost 7 years ago - 7 comments
Labels: stale

#1755 - Can't kekulize mol.

Issue - State: closed - Opened by cuzzo87 almost 7 years ago - 8 comments
Labels: stale

#1753 - python tests fail

Issue - State: closed - Opened by cmauney almost 7 years ago - 7 comments
Labels: stale

#1753 - python tests fail

Issue - State: open - Opened by cmauney almost 7 years ago - 6 comments
Labels: stale

#1744 - Bad coordinates on extended fused aromatic mol

Issue - State: open - Opened by jasondbiggs about 7 years ago - 1 comment
Labels: stale

#1744 - Bad coordinates on extended fused aromatic mol

Issue - State: closed - Opened by jasondbiggs about 7 years ago - 2 comments
Labels: stale

#1740 - Kekulization failure on round tripped SMILES through RDKit

Issue - State: closed - Opened by coleb about 7 years ago - 6 comments
Labels: bug, stale

#1740 - Kekulization failure on round tripped SMILES through RDKit

Issue - State: open - Opened by coleb about 7 years ago - 5 comments
Labels: bug, stale

#1737 - removeHs removing bond stereo atoms

Issue - State: closed - Opened by jasondbiggs about 7 years ago - 3 comments
Labels: stale

#1737 - removeHs removing bond stereo atoms

Issue - State: open - Opened by jasondbiggs about 7 years ago - 2 comments
Labels: stale

#1729 - Issue with unicode characters in filenames for MolFromMol2File

Issue - State: closed - Opened by pyeguy about 7 years ago - 4 comments
Labels: stale

#1729 - Issue with unicode characters in filenames for MolFromMol2File

Issue - State: open - Opened by pyeguy about 7 years ago - 3 comments
Labels: stale

#1725 - Add atomic_data valences required to load PubChem SDFs

Issue - State: closed - Opened by exaexa about 7 years ago - 2 comments
Labels: stale