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Auto-Updating PPA (inofficial) for Jetbrains products.
Autoencoder network for learning a continuous representation of molecular structures.
Create molecular hashes
Open Drug Discovery Toolkit
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…
A python library that implements the Crossref API.
The Zero Effort Network Library for Python
A set of scripts for using on Directadmin servers with CustomBuild 2 or as self-standing solutions. If you need custom installation or support please feel free to request it here or on our site
Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool
Universal cheminformatics libraries, utilities and database search tools
SqueezeNet implementation with Keras Framework
HTMD: Programming Environment for Molecular Discovery
3D diverse conformers generation using rdkit
Red Alert: Unplugged. Standalone mod based on the OpenRA engine!
Collection of generative models, e.g. GAN, VAE in Pytorch and Tensorflow.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
ThunderSVM: A Fast SVM Library on GPUs and CPUs
Official git repository for Biopython (converted from CVS)
Tensorflow + Molecules = TensorMol
Challenge inputs, details, and results for the SAMPL6 series of challenges
Python implementation of the fast rmsd and optimal rotation matrix method by Douglas Theobald and Pu Liu
PDBFixer fixes problems in PDB files