8 projects
qc-procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
qc-selector
Subset selection with maximum diversity.
qc-cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
qc-grid
Grid performs numerical integration, interpolation and differentiation.
kdpred
Deep mutational scanning tool for protein-protein binding affinity prediction
qc-B3DB
A rich molecule dataset for Blood-Brain Barrier (BBB) permeability.
grid-tmp
Grid performs numerical integration, interpolation and differentiation.
qc-AtomDB
AtomDB is a database of atomic and ionic properties.
