Pinned Repositories
aescore
Learning Protein-Ligand Affinity with Atomic Environment Vectors
AEV-PLIG
AutoDock-GPU
AutoDock for GPUs and other accelerators
Clean_Data_Sets_for_Molecular_Classification
A collection of 15 clean benchmark data sets for binary classification tasks on molecules (represented as SMILES)
learning-from-docked-poses
RDKit-on-Colab
How to install conda and run RDKit on Google Colab (using condacolab).
SARS-CoV-2-Modelling
Repo for SARS-CoV-2 Mpro modelling results; see https://bitly.com/peptibitors for the bioRxiv preprint.
ShowFeats
Tools to visualize pharmacophoric features.
SuCOS
ThinkStats2
Text and supporting code for Think Stats, 2nd Edition
gmm's Repositories
gmm/RDKit-on-Colab
How to install conda and run RDKit on Google Colab (using condacolab).
gmm/SARS-CoV-2-Modelling
Repo for SARS-CoV-2 Mpro modelling results; see https://bitly.com/peptibitors for the bioRxiv preprint.
gmm/ShowFeats
Tools to visualize pharmacophoric features.
gmm/aescore
Learning Protein-Ligand Affinity with Atomic Environment Vectors
gmm/AEV-PLIG
gmm/AutoDock-GPU
AutoDock for GPUs and other accelerators
gmm/Clean_Data_Sets_for_Molecular_Classification
A collection of 15 clean benchmark data sets for binary classification tasks on molecules (represented as SMILES)
gmm/learning-from-docked-poses
gmm/LFTL_GP
gmm/SuCOS
gmm/ThinkStats2
Text and supporting code for Think Stats, 2nd Edition
gmm/molecules
Common molecule fragments for visualization in Avogadro
gmm/odder
Odder repo for MSc StatProg course.
gmm/OOD-Test
gmm/RING