shuail

Pinned Repositories

alchemlyb
the simple alchemistry library
Language:Python195 17 20649
D3R
Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.
Language:Python22 15 19110
D3R_grandchallenge_evaluator
Python based scripts for D3R grand challenge 2 analysis
Language:Python15 4 34
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Language:Python115 27 7958
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Language:Python00
alchemlyb
the simple alchemistry library
Language:Python0 2 00
alchemtest
the simple alchemistry test set
Language:Python00
chmutil
Utilities to run Cascaded Hierarchical Model (CHM) jobs on cluster of computers
Language:Python0 2 00
Lomap
Alchemical mutation scoring map
Language:Python0 2 01
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Language:Jupyter Notebook00

shuail's Repositories

shuail/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Language:Python00
shuail/alchemlyb
the simple alchemistry library
Language:Python0 2 00
shuail/alchemtest
the simple alchemistry test set
Language:Python00
shuail/chmutil
Utilities to run Cascaded Hierarchical Model (CHM) jobs on cluster of computers
Language:Python0 2 00
shuail/Lomap
Alchemical mutation scoring map
Language:Python0 2 01
shuail/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Language:Jupyter Notebook00