Pinned Repositories
acm-hamburg-legacy
apo2ph4
A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
CDPKit
The Chemical Data Processing Toolkit
commonHitsApproach
Implementation of the common hits approach published in DOI: 10.1021/acs.jcim.6b00674
FAME.AL
Active learning for sites of metabolism prediction
GRAIL-Scripts
Python scripts implementing the workflow for the calculation of feature interaction and atom density grids
Ligand-Interaction-Maps
Analysis of MD-trajectories of ligand-receptor complexes regarding observable non-bonding interactions between the ligand and the residues of its binding site
nerdd-jobs
Splits processing jobs into smaller chunks for NERDD Kafka services
nerdd-module
Base package to create NERDD modules
phantomdragon
phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS
Molecular Informatics Vienna's Repositories
molinfo-vienna/CDPKit
The Chemical Data Processing Toolkit
molinfo-vienna/apo2ph4
A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
molinfo-vienna/phantomdragon
phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS
molinfo-vienna/commonHitsApproach
Implementation of the common hits approach published in DOI: 10.1021/acs.jcim.6b00674
molinfo-vienna/FAME.AL
Active learning for sites of metabolism prediction
molinfo-vienna/GRAIL-Scripts
Python scripts implementing the workflow for the calculation of feature interaction and atom density grids
molinfo-vienna/acm-hamburg-legacy
molinfo-vienna/CDPKit-Doc
Repository hosting the online CDPKit documentation
molinfo-vienna/Ligand-Interaction-Maps
Analysis of MD-trajectories of ligand-receptor complexes regarding observable non-bonding interactions between the ligand and the residues of its binding site
molinfo-vienna/nerdd-jobs
Splits processing jobs into smaller chunks for NERDD Kafka services
molinfo-vienna/nerdd-module
Base package to create NERDD modules
molinfo-vienna/software-development
The public wiki for the Molecular Informatics group at the University of Vienna
molinfo-vienna/CDPKit-Utils
CADD utility scripts based on CDPKit
molinfo-vienna/cypstrate
CYPstrate: Prediction of Cytochrome P450 substrates
molinfo-vienna/nerdd-kafka
Run a NERDD module as a Kafka service