Pinned Repositories
RASPA2
NO LONGER UPDATED. Use the official repository.
acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
FreeSolv
Experimental and calculated small molecule hydration free energies
Img2Mol
LigParGen_2.3
LigParGen python package version 2.3 (beta)
pymoo
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
RASPA2
Classical molecular simulation code
SMILES-X
Autonomous characterization of molecular compounds from small datasets without descriptors
remseven's Repositories
remseven/acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
remseven/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
remseven/FreeSolv
Experimental and calculated small molecule hydration free energies
remseven/Img2Mol
remseven/LigParGen_2.3
LigParGen python package version 2.3 (beta)
remseven/pymoo
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
remseven/RASPA2
Classical molecular simulation code
remseven/SMILES-X
Autonomous characterization of molecular compounds from small datasets without descriptors