vedasheersh Goto Github PK

acsbiot

autodock_pipeline

(semi) Automatic pipeline for autodock vina docking

baker_scripts

xmls,pyrosetta,etc.

biopandas

Working with molecular structures in pandas DataFrames

biopython

Official git repository for Biopython (converted from CVS)

brenda-parser

Python codes to parse the full Brenda database text file

btp_iitkgp

cabsdock-client

Automate the submission of jobs to the CABS-dock server for flexible protein-peptide docking

catpred

Machine Learning models for in vitro enzyme kinetic parameter prediction

chemprop

Message Passing Neural Networks for Molecule Property Prediction

computational_mutational_scan_rosetta

conplex

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

cov2_antibodies

A curated list of structures of antibodies targeting the SARS-CoV-2

dabble

Membrane protein builder and parameterizer

ddg_sars

deepconv-dti

DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences

deepfri

Deep functional residue identification

dgraphdta

a novel DTA predition method using graph neural network

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

dlkcat

Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction

enzyme-promiscuity-prediction

enzymepromiscuityclassification

flex_ddg_tutorial

flex_index_idp

Calculate flexibility index for an Intrinsically Disordered Protein from MD trajectories

gplus

Non-sequential protein structure alignment algorithm. Takes two PDB structures and superimposes secondary structure elements in sequential and non-sequential order. Produces a superimposed PDB-file containing both structures.

intermol

Conversion tool for molecular simulations

kcat_km_prediction

kcat_prediction

km_prediction

mdtraj

An open library for the analysis of molecular dynamics trajectories