diogomart Goto Github PK
Name: Diogo
Type: User
Company: Scripps Research
Twitter: diogo_stmart
Location: San Diego
Diogo's Projects
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
sampl5-dc-surface-empirical
Estimates (1) free energy of hydration, (2) free energy of solvation in cyclohexane and (3) cyclohexane/water partition coefficient.
sym-rmsd
Symmetry corrected RMSD powered by OpenBabel graph isomorphism
tautobase
Contains relevant project files to publicly available tautomer database "Tautobase"
write-autogrid-config
xyz2mol
Converts an xyz file to an RDKit mol object
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