Pinned Repositories
jazzy
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
pipelines
Containerised components for cheminformatics and computational chemistry
PRF
Qptuna
QPTUNA: QSAR model building with the optuna framework
REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
scikit-mol
scikit-learn classes for molecular vectorization using RDKit
federated_performance_evaluation_workflow
performance_evaluation
QSARtuna
QSARtuna: QSAR model building with the optuna framework
lewismervin1's Repositories
lewismervin1/jazzy
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
lewismervin1/PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
lewismervin1/pipelines
Containerised components for cheminformatics and computational chemistry
lewismervin1/PRF
lewismervin1/Qptuna
QPTUNA: QSAR model building with the optuna framework
lewismervin1/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
lewismervin1/scikit-mol
scikit-learn classes for molecular vectorization using RDKit