MorganCThomas
Postdoc in the @compsciencelab lab at Universitat Pompeu Fabra
Universitat Pompeu FabraBarcelona
Pinned Repositories
GB-GA
Graph-based genetic algorithm
generative-drug-design-with-experimental-validation
Compilation of literature examples of generative drug design that demonstrates experimental validation
mol_opt
MolScore
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
MolScore_examples
Examples of MolScore implementations
Pocket2Mol
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
protwis
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
SMILES-RNN
Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
Synt-On
Open-source tool for synthons-based library design.
rl
A modular, primitive-first, python-first PyTorch library for Reinforcement Learning.
MorganCThomas's Repositories
MorganCThomas/MolScore
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
MorganCThomas/SMILES-RNN
Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
MorganCThomas/MolScore_examples
Examples of MolScore implementations
MorganCThomas/generative-drug-design-with-experimental-validation
Compilation of literature examples of generative drug design that demonstrates experimental validation
MorganCThomas/GB-GA
Graph-based genetic algorithm
MorganCThomas/mol_opt
MorganCThomas/Pocket2Mol
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
MorganCThomas/protwis
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
MorganCThomas/Synt-On
Open-source tool for synthons-based library design.
MorganCThomas/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
MorganCThomas/rl
A modular, primitive-first, python-first PyTorch library for Reinforcement Learning.