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

#582 - Add anaconda installation to the official RDKit documentation and include beginners guide to using conda postgresql builds

Issue - State: closed - Opened by strets123 over 9 years ago - 2 comments
Labels: Hackathon idea, stale

#576 - remove bare exceptions

Issue - State: closed - Opened by adalke over 9 years ago - 3 comments
Labels: Hackathon idea, stale

#575 - Finalize integration of the FMCS Atom-Distance cutoff

Issue - State: closed - Opened by greglandrum over 9 years ago - 3 comments
Labels: Hackathon idea, stale

#575 - Finalize integration of the FMCS Atom-Distance cutoff

Issue - State: closed - Opened by greglandrum over 9 years ago - 3 comments
Labels: Hackathon idea, stale

#558 - mergeQueryHs() not handling OR queries properly

Issue - State: closed - Opened by greglandrum over 9 years ago - 2 comments
Labels: bug, stale

#543 - Identical scaling of compounds in grids

Issue - State: closed - Opened by bjartelund over 9 years ago - 1 comment
Labels: question

#523 - Aromaticity edge case: when the fusing bond is double, it should be marked as aromatic.

Issue - State: closed - Opened by greglandrum over 9 years ago - 8 comments
Labels: wontfix, stale

#522 - descriptor.__name__ returns <lambda>

Issue - State: closed - Opened by samoturk over 9 years ago - 2 comments
Labels: stale

#517 - Improve integration of the documentation build with the cmake-based build system

Issue - State: closed - Opened by mbanck over 9 years ago - 5 comments
Labels: enhancement, stale

#512 - MolDraw2D: atom label handling

Issue - State: closed - Opened by greglandrum over 9 years ago - 4 comments
Labels: enhancement, stale

#502 - add getLastItemText() to ForwardMolSuppliers

Issue - State: closed - Opened by greglandrum almost 10 years ago - 2 comments
Labels: enhancement, stale

#497 - Are the binstar packages officially supported?

Issue - State: closed - Opened by rmcgibbo almost 10 years ago - 21 comments
Labels: stale

#489 - Cannot re-sanitize a santized molecule

Issue - State: closed - Opened by Felicity almost 10 years ago - 6 comments
Labels: bug, stale

#457 - swig wrapper for node.js

Issue - State: closed - Opened by dphung20 almost 10 years ago - 4 comments
Labels: stale

#435 - Bad handling of double bond stereochemistry in rings

Issue - State: closed - Opened by NadineSchneider almost 10 years ago - 4 comments
Labels: bug, stale

#427 - integrate postgresql build into cmake

Issue - State: closed - Opened by greglandrum about 10 years ago - 4 comments
Labels: enhancement, stale

#415 - Mol2 writer, fixes to #254

Pull Request - State: closed - Opened by mwojcikowski about 10 years ago - 50 comments

#415 - Mol2 writer, fixes to #254

Pull Request - State: closed - Opened by mwojcikowski about 10 years ago - 50 comments

#383 - Add multiconformer SD reader and writer

Issue - State: closed - Opened by greglandrum about 10 years ago - 4 comments
Labels: enhancement, stale

#361 - Docs 2 Notebook

Issue - State: closed - Opened by madgpap over 10 years ago - 3 comments
Labels: Hackathon idea, stale

#358 - Handling of non-standard or variable valency, like tetra-valent Nitrogen?

Issue - State: closed - Opened by rwest over 10 years ago - 3 comments
Labels: stale

#356 - Create docker container(s)

Issue - State: closed - Opened by greglandrum over 10 years ago - 3 comments
Labels: Hackathon idea, stale

#347 - Improvements in the 3D structure interaction in the ipython notebook

Issue - State: closed - Opened by greglandrum over 10 years ago - 2 comments
Labels: Hackathon idea, stale

#346 - Evalute MIF implementation

Issue - State: closed - Opened by greglandrum over 10 years ago - 2 comments
Labels: Hackathon idea, stale

#345 - Interactive SDF viewer

Issue - State: closed - Opened by greglandrum over 10 years ago - 3 comments
Labels: Hackathon idea, stale

#344 - molecular "wash" functionality

Issue - State: closed - Opened by greglandrum over 10 years ago - 2 comments
Labels: Hackathon idea, stale

#343 - Evaluate shape alignment code for inclusion in trunk

Issue - State: closed - Opened by greglandrum over 10 years ago - 2 comments
Labels: Hackathon idea, stale

#342 - PDF Report generator

Issue - State: closed - Opened by greglandrum over 10 years ago - 2 comments
Labels: Hackathon idea, stale

#340 - cannot round-trip aromatic CTABs

Issue - State: closed - Opened by greglandrum over 10 years ago - 3 comments
Labels: bug, stale

#336 - bad canonical smiles case for conjugated double bonds with ring involvement

Issue - State: closed - Opened by greglandrum over 10 years ago - 2 comments
Labels: bug, stale

#329 - install location of rdkit-config.cmake

Issue - State: closed - Opened by wojdyr over 10 years ago - 3 comments
Labels: stale

#328 - Fail building on Windows 8

Issue - State: closed - Opened by bslakman over 10 years ago - 4 comments
Labels: stale

#325 - Embedding conformers makes rdkit use UFF rather than MMFF

Issue - State: closed - Opened by jandom over 10 years ago - 3 comments
Labels: stale

#324 - Unable to alignMol after MMFF minimization (UFF is okay)

Issue - State: closed - Opened by jandom over 10 years ago - 7 comments
Labels: stale

#303 - Stereochemistry is lost when converting from SMILES to SDF in Python

Issue - State: closed - Opened by skearnes over 10 years ago - 8 comments
Labels: stale

#300 - Use smaller ring closure numbers for complex systems.

Issue - State: closed - Opened by greglandrum over 10 years ago - 3 comments
Labels: enhancement, stale

#282 - SmilesMolSupplier does not accept filestream in the constructor

Issue - State: closed - Opened by malteseunderdog over 10 years ago - 3 comments
Labels: stale

#280 - RECAP removes atoms

Issue - State: closed - Opened by nfirth over 10 years ago - 2 comments
Labels: stale

#276 - Getting "[Code/JavaWrappers/gmwrapper/CMakeFiles/GraphMolWrap.dir/GraphMolJavaJAVA_wrap.cxx.o] Error 1"

Issue - State: closed - Opened by amixpal over 10 years ago - 9 comments
Labels: stale

#253 - MolToMol2File?

Issue - State: closed - Opened by jandom almost 11 years ago - 4 comments
Labels: stale

#241 - Bad handling of ring stereochemistry

Issue - State: closed - Opened by greglandrum almost 11 years ago - 4 comments
Labels: bug, stale

#239 - Rename the tags

Issue - State: closed - Opened by cicku almost 11 years ago - 6 comments
Labels: stale

#214 - Improve exception safety with smart pointers

Issue - State: closed - Opened by elfring about 11 years ago - 4 comments

#203 - reserved identifier violation

Issue - State: open - Opened by elfring about 11 years ago - 2 comments
Labels: enhancement, good for beginners, stale

#200 - Unrecognised atom type in UFF for S atom

Issue - State: closed - Opened by malteseunderdog about 11 years ago - 4 comments
Labels: question

#198 - Incorrect radical creation on ReplaceSubstructs

Issue - State: closed - Opened by malteseunderdog about 11 years ago - 5 comments
Labels: stale

#120 - Allow multiple color highlights in molecule rendering

Issue - State: closed - Opened by greglandrum over 11 years ago - 2 comments
Labels: stale

#102 - SMARTS parse failure with branches in branches

Issue - State: closed - Opened by greglandrum over 11 years ago - 2 comments
Labels: stale

#85 - cannot combine @ and @@ in SMARTS

Issue - State: closed - Opened by greglandrum over 11 years ago - 2 comments
Labels: bug, stale

#84 - Possible useChirality bug in substructure matching.

Issue - State: closed - Opened by greglandrum over 11 years ago - 4 comments
Labels: question, stale

#79 - Two more bad depiction cases.

Issue - State: closed - Opened by nhfechner over 11 years ago - 4 comments
Labels: bug, stale

#31 - Double bond stereochemistry not preserved in reactions.

Issue - State: open - Opened by greglandrum over 11 years ago - 3 comments
Labels: bug

#22 - SDWriter initialized on a file object can produce an unhandled C++ exception

Issue - State: closed - Opened by greglandrum over 11 years ago - 2 comments
Labels: stale

#7 - Add convenience API function for template-based enumeration

Issue - State: closed - Opened by greglandrum over 11 years ago - 2 comments
Labels: enhancement, stale