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smart

smiles4psi

Automated conformational search with a genetic algorithm interfaced with a Psi4-input generator for conformers that requires only SMILES as input

solvation-analysis

A comprehensive suite of tools for analyzing liquid solvation structure.

source-code

survey_ai_drug_discovery

synt-on

Open-source tool for synthons-based library design.

syntalinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

target-reactome-integration

tcrconv

TCRconv is a deep learning model for predicting recognition between T cell receptors and epitopes. It uses protBERT embeddings for the TCRs and convolutional neural networks for the prediction.

teachopencadd

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

thermonet

ThermoNet is a computational method for quantitative prediction of the impact of single-point mutations on protein thermodynamic stability. The core algorithm of ThermoNet is an ensemble of deep 3D convolutional neural networks.

tora3d

this is official implement of Tora3D

torchdrug

A powerful and flexible machine learning platform for drug discovery

tree-invent

Tree-Invent: A novel molecular generative model constrained with topological tree

uni-mol

Official Repository for the Uni-Mol Series Methods

viennarna

The ViennaRNA Package

virtual_libraries

This is the supporting code for the paper «Generating customized compound libraries for drug discovery with machine intelligence».

waterkit

Tool to predict water molecules placement and energy in ligand binding sites