kalyan-immadisetty Goto Github PK

ablooper

Tool for modelling the CDRs of antibodies

af2_conformations

A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2

alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

alchemical-setup

alphafold

Open source code for AlphaFold.

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

amber-umbrella_com_restraint_tutorial

Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

bfee2

binding free energy estimator 2

binding-ddg-predictor

open source repository

blog_posts

Practical Cheminformatics Blog Posts

cell-reports-medicine-2024

colabfold

Making Protein folding accessible to all via Google Colab!

combfold

consurf

Evolutionary conservation estimation of residues or nucleotides

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dlaicourse

Notebooks for learning deep learning

evodock

A Memetic Algorithm boosts accuracy and speed of all-atom protein-protein docking

gget

gget enables efficient querying of genomic databases, such as Ensembl, UniProt, NCBI, directly into a Python or terminal programming environment. It was designed to support genomic data analysis.

localcolabfold

ColabFold on your local PC

making-it-rain

Cloud-based molecular simulations for everyone

materials

Bonus materials, exercises, and example projects for our Python tutorials

molpc

Modelling of Large Protein Complexes

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

peptidebuilder

A simple Python library to generate model peptides

peptimizer

Peptide optimization with Machine Learning

pkh-lab-analyses

progen

Official release of the ProGen models

protein-sequence-models

protein_generator

Joint sequence and structure generation with RoseTTAFold sequence space diffusion