Pinned Repositories
AD-GPU_set_of_42
Set of 42 protein-ligand complexes for testing search algorithms and docking runtime
AutoDock-GPU
AutoDock for GPUs using OpenCL
AutoDock-Vina
AutoDock Vina
conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
ESP_DNN
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
git-tutorial
HGC2011
For participation in https://paginas.fe.up.pt/~hgc2011/
Meeko
A new Python package to prepare small molecules for docking.
oniomMacGyver
write-autogrid-config
diogomart's Repositories
diogomart/AD-GPU_set_of_42
Set of 42 protein-ligand complexes for testing search algorithms and docking runtime
diogomart/write-autogrid-config
diogomart/AutoDock-GPU
AutoDock for GPUs using OpenCL
diogomart/AutoDock-Vina
AutoDock Vina
diogomart/git-tutorial
diogomart/conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
diogomart/ESP_DNN
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
diogomart/HGC2011
For participation in https://paginas.fe.up.pt/~hgc2011/
diogomart/Meeko
A new Python package to prepare small molecules for docking.
diogomart/oniomMacGyver
diogomart/SAMPL5-DC-surface-empirical
Estimates (1) free energy of hydration, (2) free energy of solvation in cyclohexane and (3) cyclohexane/water partition coefficient.
diogomart/sym-rmsd
Symmetry corrected RMSD powered by OpenBabel graph isomorphism
diogomart/Tautobase
Contains relevant project files to publicly available tautomer database "Tautobase"
diogomart/xyz2mol
Converts an xyz file to an RDKit mol object