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8 search results found

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

Molecules ⭐ 64

chemical graph theory library for JavaScript

Keras Neural Graph Fingerprint ⭐ 41

Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

Coulomb_matrix ⭐ 15

A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.

Robobohr ⭐ 12

Machine learning framework for electronic structure prediction of molecules

Smiles.js ⭐ 11

HTML5 SMILES parser & molecule rendering library

A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian space!

Comet Pytorch ⭐ 5

COMET(Chemically Omnipotent Molecular Encoder from Transformer). Pre-trained GCN molecular encoder with atom-masking pre-training tasks

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1-8 of 8 search results

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