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suman sirimulla's Projects

cadd-workflows icon cadd-workflows

This is a repository of automated workflows related to Computer Aided Drug Discovery.

cvw_pyhp icon cvw_pyhp

Supplementary material for Cornell CVW on "Python for High Performance"

d3r icon d3r

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

dream icon dream

DReAm: De-Novo design usingReinforcement LearningAlgorithm

q2mm icon q2mm

Quantum to Molecular Mechanics (Q2MM)

teachcadd icon teachcadd

Repository for teaching Computer aided drug discovery course

vinash icon vinash

VinaSH: Improved Autodock Vina that accounts for Sigma Hole interactions.

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