Pinned Repositories
Protein-InDelMaker
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
CatPred
Machine Learning models for in vitro enzyme kinetic parameter prediction
PISA_parser
Parse protein interface data from the PDBe PISA server
PyRosetta_routines
Routines or scripts written in PyRosetta
Vedasheersh's Repositories
Vedasheersh/PISA_parser
Parse protein interface data from the PDBe PISA server
Vedasheersh/CatPred
Machine Learning models for in vitro enzyme kinetic parameter prediction
Vedasheersh/biopandas
Working with molecular structures in pandas DataFrames
Vedasheersh/brenda-parser
Python codes to parse the full Brenda database text file
Vedasheersh/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Vedasheersh/Computational_Mutational_Scan_Rosetta
Vedasheersh/ConPLex
Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.
Vedasheersh/ddG_sars
Vedasheersh/DeepConv-DTI
DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences
Vedasheersh/DeepFRI
Deep functional residue identification
Vedasheersh/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Vedasheersh/DLKcat
Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction
Vedasheersh/Enzyme-Promiscuity-Prediction
Vedasheersh/EnzymePromiscuityClassification
Vedasheersh/InterMol
Conversion tool for molecular simulations
Vedasheersh/kcat_km_prediction
Vedasheersh/kcat_prediction
Vedasheersh/KM_prediction
Vedasheersh/molgraph
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
Vedasheersh/nn4dms
Neural networks for deep mutational scanning data
Vedasheersh/protease-gcnn-pytorch
Vedasheersh/Protein-InDelMaker
PyRosetta based package to make PDB files for specified mutations, insertions and deletions
Vedasheersh/protein_bert
Vedasheersh/PSG-BAR
This is the code for our paper Ligand Binding Prediction using Protein Structure Graphs and Residual Graph Attention Networks
Vedasheersh/SARSr-CoV_homolog_survey
Survey of ACE2 binding specificities among SARS-related CoV homologs
Vedasheersh/ScanNet
Vedasheersh/schrodinger-md-automation
scripts to automate schrodinger simulations
Vedasheersh/streamlit-example
Example Streamlit app that you can fork to test out share.streamlit.io
Vedasheersh/tf-bind-transformer
A repository with exploration into using transformers to predict DNA ↔ transcription factor binding
Vedasheersh/ThioesteraseEnzymeSpecificity