rdkit/rdkit issues and pull requests

#2576 - rdkit + plpython + postgresql

Issue - State: open - Opened by dvidmon over 5 years ago - 1 comment
Labels: stale

#2576 - rdkit + plpython + postgresql

Issue - State: closed - Opened by dvidmon over 5 years ago - 2 comments
Labels: stale

#2574 - ModuleNotFoundError: No module named 'rdkit'

Issue - State: closed - Opened by jomeng123 over 5 years ago - 9 comments

#2539 - HasSubstructMatch fails unexpectedly

Issue - State: closed - Opened by gedeck over 5 years ago - 7 comments
Labels: bug, stale

#2539 - HasSubstructMatch fails unexpectedly

Issue - State: closed - Opened by gedeck over 5 years ago - 7 comments
Labels: bug, stale

#2537 - Compiling JAVA wrapper error - Syntax error in input(1).

Issue - State: closed - Opened by CamAnNguyen over 5 years ago - 9 comments
Labels: stale

#2537 - Compiling JAVA wrapper error - Syntax error in input(1).

Issue - State: open - Opened by CamAnNguyen over 5 years ago - 8 comments
Labels: stale

#2535 - postgres part of rdkit with out installing postgres also

Issue - State: open - Opened by dpwildboar over 5 years ago - 2 comments
Labels: question, stale

#2535 - postgres part of rdkit with out installing postgres also

Issue - State: closed - Opened by dpwildboar over 5 years ago - 3 comments
Labels: question, stale

#2525 - FindMCS is not idempotent ([a,b,a] yields different result from [a,b])

Issue - State: closed - Opened by timholy over 5 years ago - 7 comments
Labels: bug, stale

#2525 - FindMCS is not idempotent ([a,b,a] yields different result from [a,b])

Issue - State: open - Opened by timholy over 5 years ago - 6 comments
Labels: bug, stale

#2514 - GetSubstructMatch overlay display incorrectly highlights ring bonds not in the substructure

Issue - State: closed - Opened by btcooooper over 5 years ago - 13 comments
Labels: stale

#2512 - Cannot add hydrogens on rdkit.Mol from SMARTS

Issue - State: closed - Opened by shayakhmetov over 5 years ago - 5 comments
Labels: stale

#2503 - GetHybridization() producing incorrect hybridization when using GetAtomWithIdx()

Issue - State: closed - Opened by ghost over 5 years ago - 1 comment
Labels: question

#2499 - Cannot set just one parameter in FingerprintMol

Issue - State: closed - Opened by tawe141 over 5 years ago - 5 comments
Labels: question, stale

#2496 - Issue with DrawingOptions

Issue - State: closed - Opened by likhangy over 5 years ago - 7 comments
Labels: stale

#2494 - The SMART pattern in pattern fingerprints

Issue - State: closed - Opened by Wenbo723 over 5 years ago - 7 comments
Labels: question

#2470 - Make Chem.PropertyPickleOptions.AllProps default

Issue - State: closed - Opened by ericmjonas over 5 years ago - 7 comments
Labels: stale

#2453 - 3D SDF generation from csv file

Issue - State: open - Opened by sbhakat over 5 years ago - 13 comments

#2453 - 3D SDF generation from csv file

Issue - State: open - Opened by sbhakat over 5 years ago - 11 comments

#2448 - Error using GetImplicitValence

Issue - State: closed - Opened by agdecm almost 6 years ago - 22 comments
Labels: question

#2396 - Incorrect bond-direction conflict identified with ring closures

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

#2386 - Compute2DCoords gives inconsistent coordinates when not removing hydrogens

Issue - State: open - Opened by stefdoerr almost 6 years ago - 4 comments
Labels: bug, stale

#2386 - Compute2DCoords gives inconsistent coordinates when not removing hydrogens

Issue - State: closed - Opened by stefdoerr almost 6 years ago - 5 comments
Labels: bug, stale

#2371 - yaehmop external git clone by cmake fails on ubuntu 16.04

Issue - State: closed - Opened by KibeomShin-Dev almost 6 years ago - 3 comments
Labels: stale

#2371 - yaehmop external git clone by cmake fails on ubuntu 16.04

Issue - State: open - Opened by KibeomShin-Dev almost 6 years ago - 2 comments
Labels: stale

#2367 - Query regarding reaction search using atom maps.

Issue - State: closed - Opened by sahertariq07 almost 6 years ago - 1 comment
Labels: question

#2364 - value error: Sanitization error: Explicit valence for atom # 0 C, 5, is greater than permitted

Issue - State: closed - Opened by kennethriva almost 6 years ago - 2 comments
Labels: stale

#2364 - value error: Sanitization error: Explicit valence for atom # 0 C, 5, is greater than permitted

Issue - State: open - Opened by kennethriva almost 6 years ago - 1 comment
Labels: stale

#2363 - Tautomer canonicalization bug

Issue - State: closed - Opened by msteijaert almost 6 years ago - 7 comments
Labels: bug

#2361 - MolToSmiles(sanitize=True) is not the same as MolToSmiles + SanitizeMol

Issue - State: closed - Opened by drkeoni almost 6 years ago - 4 comments

#2358 - Installation problem.

Issue - State: open - Opened by Bjoux2 almost 6 years ago - 1 comment
Labels: stale

#2358 - Installation problem.

Issue - State: closed - Opened by Bjoux2 almost 6 years ago - 2 comments
Labels: stale

#2344 - Potentially a bug in reactions on molecules with more than one fragment

Issue - State: open - Opened by greglandrum almost 6 years ago - 2 comments
Labels: stale

#2344 - Potentially a bug in reactions on molecules with more than one fragment

Issue - State: closed - Opened by greglandrum almost 6 years ago - 3 comments
Labels: stale

#2342 - << python tests failed >>

Issue - State: closed - Opened by icamps almost 6 years ago - 4 comments
Labels: question

#2336 - Switch Draw.MolToImage and Draw.MolsToImage to use new drawing code when possible

Issue - State: closed - Opened by greglandrum almost 6 years ago - 3 comments
Labels: enhancement, good for beginners, stale

#2333 - Correct index position (subscript tspan in SVG images)

Issue - State: open - Opened by eugene-bright almost 6 years ago - 2 comments
Labels: stale

#2333 - Correct index position (subscript tspan in SVG images)

Issue - State: closed - Opened by eugene-bright almost 6 years ago - 3 comments
Labels: stale

#2325 - How to set the AtomMapNumber in your reaction?

Issue - State: closed - Opened by Frank-LIU-520 almost 6 years ago - 5 comments
Labels: stale

#2325 - How to set the AtomMapNumber in your reaction?

Issue - State: open - Opened by Frank-LIU-520 almost 6 years ago - 4 comments
Labels: stale

#2320 - Cannot disable RDKit logging

Issue - State: closed - Opened by Andy-Wilkinson almost 6 years ago - 14 comments
Labels: question

#2316 - Method-chain-able construction of fingerprints from a pandas dataframe.

Issue - State: closed - Opened by ericmjl almost 6 years ago - 5 comments
Labels: stale

#2316 - Method-chain-able construction of fingerprints from a pandas dataframe.

Issue - State: open - Opened by ericmjl almost 6 years ago - 4 comments
Labels: stale

#2313 - libboost-python doesn't appear linked : LD_PRELOAD required

Issue - State: closed - Opened by PhilipDeegan almost 6 years ago - 2 comments
Labels: stale

#2313 - libboost-python doesn't appear linked : LD_PRELOAD required

Issue - State: closed - Opened by PhilipDeegan almost 6 years ago - 2 comments
Labels: stale

#2298 - Stereo enumeration ignoring ring stereo and dependent stereochem

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

#2298 - Stereo enumeration ignoring ring stereo and dependent stereochem

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

#2289 - Unable to convert SMILES to Molecule objects

Issue - State: closed - Opened by vmarkovnikov almost 6 years ago - 7 comments

#2289 - Unable to convert SMILES to Molecule objects

Issue - State: closed - Opened by vmarkovnikov almost 6 years ago - 7 comments

#2288 - Question about FindMCS

Issue - State: closed - Opened by uditgupta0912 almost 6 years ago - 6 comments
Labels: question, stale

#2288 - Question about FindMCS

Issue - State: closed - Opened by uditgupta0912 almost 6 years ago - 6 comments
Labels: question, stale

#2284 - RDKitmaeparser double installed

Issue - State: closed - Opened by cowsandmilk almost 6 years ago - 2 comments
Labels: stale

#2284 - RDKitmaeparser double installed

Issue - State: closed - Opened by cowsandmilk almost 6 years ago - 2 comments
Labels: stale

#2267 - per atom SASA contributions with FreeSASA

Issue - State: closed - Opened by ruthbrenk about 6 years ago - 5 comments
Labels: question

#2267 - per atom SASA contributions with FreeSASA

Issue - State: closed - Opened by ruthbrenk about 6 years ago - 5 comments
Labels: question

#2265 - exhaustive definition of pharmacophore features from recent litterature

Issue - State: closed - Opened by UnixJunkie about 6 years ago - 3 comments
Labels: stale

#2265 - exhaustive definition of pharmacophore features from recent litterature

Issue - State: closed - Opened by UnixJunkie about 6 years ago - 3 comments
Labels: stale

#2263 - Hs added to the wrong place when same molecule is generated from inchi

Issue - State: closed - Opened by ChiCheng45 about 6 years ago - 2 comments
Labels: stale

#2263 - Hs added to the wrong place when same molecule is generated from inchi

Issue - State: closed - Opened by ChiCheng45 about 6 years ago - 2 comments
Labels: stale

#2261 - DrawString and DrawMolecule overlap

Issue - State: closed - Opened by LivC193 about 6 years ago - 2 comments
Labels: stale

#2261 - DrawString and DrawMolecule overlap

Issue - State: closed - Opened by LivC193 about 6 years ago - 2 comments
Labels: stale

#2256 - Java wrappers missing get/set Typed Properties methods on molecule, atom and bond objects

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

#2252 - Wrong Chirality due to bad CIP ranking for cycles

Issue - State: open - Opened by ricrogz about 6 years ago - 3 comments
Labels: bug, stale

#2252 - Wrong Chirality due to bad CIP ranking for cycles

Issue - State: closed - Opened by ricrogz about 6 years ago - 4 comments
Labels: bug, stale

#2251 - rdkit.Chem.Draw.rdMolDraw2D.MolDraw2D does not support setLineWidth

Issue - State: open - Opened by felixekn about 6 years ago - 4 comments
Labels: duplicate, question, stale

#2251 - rdkit.Chem.Draw.rdMolDraw2D.MolDraw2D does not support setLineWidth

Issue - State: closed - Opened by felixekn about 6 years ago - 5 comments
Labels: duplicate, question, stale

#2249 - ctest shows Failed results on Centos7.6

Issue - State: closed - Opened by ChinzoD about 6 years ago - 16 comments
Labels: stale

#2249 - ctest shows Failed results on Centos7.6

Issue - State: open - Opened by ChinzoD about 6 years ago - 15 comments
Labels: stale

#2236 - Sulfones incorrectly recognized as potential chiral centers

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

#2236 - Sulfones incorrectly recognized as potential chiral centers

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

#2232 - incorrect EEM charges for ionic compounds

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

#2232 - incorrect EEM charges for ionic compounds

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

#2231 - Atom list queries written to mol file improperly

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

#2231 - Atom list queries written to mol file improperly

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

#2230 - Postgres cartridge tests props and reaction fail on 32bit

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

#2227 - AssignAtomChiralTagsFromStructure can cause MolToMolBlock to fail

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

#2227 - AssignAtomChiralTagsFromStructure can cause MolToMolBlock to fail

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

#2222 - Bug in C# Wrapper RDKit.Initialize()

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

#2222 - Bug in C# Wrapper RDKit.Initialize()

Issue - State: open - Opened by paconius about 6 years ago - 6 comments
Labels: enhancement, stale

#2219 - fatal error: 'ciso646' file not found

Issue - State: closed - Opened by darkcircle about 6 years ago - 11 comments
Labels: stale

#2218 - Bogus aromatic heterocycle incorrectly passing sanitization

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

#2218 - Bogus aromatic heterocycle incorrectly passing sanitization

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

#2214 - Look into pybind11

Issue - State: open - Opened by greglandrum about 6 years ago - 4 comments
Labels: stale

#2214 - Look into pybind11

Issue - State: closed - Opened by greglandrum about 6 years ago - 5 comments
Labels: stale

#2212 - Docs/Book/conf.py lacks sphinx.ext.imgconverter for LaTeX-handling of .svg images

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

#2207 - RDKit segfaults on macOS

Issue - State: open - Opened by ericmjl about 6 years ago - 18 comments
Labels: stale

#2207 - RDKit segfaults on macOS

Issue - State: closed - Opened by ericmjl about 6 years ago - 19 comments
Labels: stale

#2205 - osx rdkit conda build pulls the wrong (most recent) boost

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

#2205 - osx rdkit conda build pulls the wrong (most recent) boost

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

#2204 - Feature Request: extend 3d conformation useBasicKnowledge to force chair\boat\twisted conformation for heterocycles

Issue - State: closed - Opened by shayakhmetov about 6 years ago - 3 comments
Labels: stale

#2204 - Feature Request: extend 3d conformation useBasicKnowledge to force chair\boat\twisted conformation for heterocycles

Issue - State: open - Opened by shayakhmetov about 6 years ago - 2 comments
Labels: stale

GitHub / rdkit/rdkit issues and pull requests