alchemistry.org

Advancing alchemical free energy calculations for small molecule design

Pinned Repositories

alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
Language:Jupyter Notebook62 15 10017
alchemlyb
the simple alchemistry library
Language:Python194 17 20649
alchemtest
the simple alchemistry test set
Language:Python8 6 3812
benchmarkset
Data sets (and discussion) for testing alchemical calculations
1 5 00
fileformat
File formats for free energy calculations, molecular simulations, etc.
2 9 122
flamel
A free energy command line tool using alchemlyb
Language:Python14 4 143
soft-benchmarks
Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems
14 8 13
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python0 0 00

alchemistry/alchemlyb
the simple alchemistry library
Language:Python194 17 20649
alchemistry/alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
Language:Jupyter Notebook62 15 10017
alchemistry/flamel
A free energy command line tool using alchemlyb
Language:Python14 4 143
alchemistry/soft-benchmarks
Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems
14 8 13
alchemistry/alchemtest
the simple alchemistry test set
Language:Python8 6 3812
alchemistry/fileformat
File formats for free energy calculations, molecular simulations, etc.
2 9 122
alchemistry/benchmarkset
Data sets (and discussion) for testing alchemical calculations
1 5 00
alchemistry/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python0 0 00