Message Passing Neural Networks for Molecule Property Prediction
Graph Neural Networks with Keras and Tensorflow 2
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc
Framework that is dedicated to making neural data processing
Quantum dynamics of chain-like systems using tensor train formats
Time-dependent simulation of open and closed quantum systems
Virtual Screening software for Computational Drug Discovery
A software package for processing and analyzing chemical trajectories
Processing and analysis of Small Angle X-ray Scattering (SAXS) data.
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
Software for molecular simulations and trajectory analysis
Molecular dynamics by NMR data analysis
Comprehensive analysis of small RNA sequencing data
Approximate solvation free energy calculator
Calculate growth rates from microplate reader output
- RetroScheme is used for molecule sketching and retrosynthesis
The BMRB library
Perform molecular docking protocols interactively
A Docking Wrapper to Enhance De Novo Molecular Design
Large-scale Atomic/Molecular Massively Parallel Simulator
Software and Code from Laboratori de Proteòmica CSIC/UAB
Blast+ the easy way