greglandrum

greglandrum's Stars

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook802144

• catherinedevlin/ipython-sql

  %%sql magic for IPython, hopefully evolving into full SQL client

  Language:Python1.8k369

• volkamerlab/teachopencadd

  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

  Language:Jupyter Notebook758202

• rinikerlab/GHOST

  Language:Jupyter Notebook4513

• rdkit/AutomatedSeriesClassification

  Language:Jupyter Notebook227

• fmonta/mtnngc_admet

  Code for training and inference for multitask graph convolutional networks

  Language:Python225

• google/oss-fuzz

  OSS-Fuzz - continuous fuzzing for open source software.

  Language:Shell10.4k2.2k

• IUPAC/IUPAC_SMILES_plus

  IUPAC SMILES+ Specification

  Language:Jupyter Notebook349

• rdkit/mmpdb

  A package to identify matched molecular pairs and use them to predict property changes.

  Language:Python20655

• rdkit/CheTo

  CheTo - Chemical Topic Modeling

  Language:Jupyter Notebook3213

• pauca/RRDKit

  A pragmatic interface to RDKit in R

  Language:C++247

• rdkit/RDKitjs-legacy

  Obsolete codebase, please do not use.

  Language:HTML3212

• manuelschwarze/org.rdkit.lucene

  Lucene Chemical Index based on RDKit functionality.

  Language:Java12