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@rdkit

Popular repositories

  1. rdkit_blog

    RDKit related blog posts, notebooks, and data.

    Jupyter Notebook 7 3

  2. yaehmop

    Yet Another extended Hueckel Molecular Orbital Package

    C 3 3

  3. chembl_clippy

    Forked from madgpap/chembl_clippy

    A cross-platform chemical structure rendering desktop app.

    Python 1 1

  4. chemicalite

    Forked from rvianello/chemicalite

    A cheminformatic SQLite database extension.

    C

  5. chembl_beaker

    Forked from chembl/chembl_beaker

    RDKit and OSRA in the Bottle on Tornado

    Python

  6. org.rdkit.lucene

    Forked from manuelschwarze/org.rdkit.lucene

    Lucene Chemical Index based on RDKit functionality.

    Java

917 contributions in the last year

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Contribution activity First pull request First issue First repository Joined GitHub

January 2017

Created a pull request in rdkit/rdkit that received 3 comments

make the Pandas version checking more robust

This fixes a problem with versions of pandas that have "odd" version numbers like this (which is what's currently deployed via conda): In [2]: pd._…

Created an issue in rdkit/rdkit that received 1 comment

PMI descriptors incorrect

Reported by Chris Earnshaw here: http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg06433.html This is a really stupid one, but the…

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