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calcpka

The graph-convolutional neural network for pka prediction

cddd

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-Arne Clevert.

deepfmpov3d

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

espsim

Scoring of shape and ESP similarity with RDKit

fragmentmapper

img2data

Online tool to extract numerical data from plot images.

img2mol

ligdream

Novel molecules from a reference shape!

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

pg_smlar

PostgreSQL 13 extension for an effective similarity search

reggnn

Regression Graph Neural Network (regGNN) for cognitive score prediction.