Sergei Nikolenko's repositories
AntibodyCluster
The AntibodyCluster repository contains scripts designed to extract sequences of amino acid chains from antibodies present in Protein Data Bank (PDB) format files. The scripts employ the SAbDab database for file processing.
DeepMD_crystal_generator
This repository provides a toolkit for modeling co-crystals. It includes efficient scripts for DeepMD and ACE, optimized for cluster execution with slurm and screen.
ImmunoPeptideDesigner
Automated generation of immunogenic peptides from protein structures and molecular docking analysis using AlphaFold2 and AutodockVina.
py4chemoinformatics
Python for chemoinformatics
AutoGPT
AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.
practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
SergeiNikolenko
Hi! This is my start page with my resume, good to see you!
useful_rdkit_utils
Some useful RDKit functions
chemprop
Message Passing Neural Networks for Molecule Property Prediction
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
descriptastorus
Descriptor computation(chemistry) and (optional) storage for machine learning
Meeko
Interfacing RDKit and AutoDock
QuantumChemistryGang
This repository is dedicated to the storage and documentation of computational assignments and projects related to the Quantum Chemistry course. It contains theoretical calculations, computational models, and analysis reports for various molecules.
reactivity_predictions_substitution
Platforms to predict reactivity for substitution reactions.
single_cell_perturbations
3rd place solution in Open Problems – Single-Cell Perturbations. This is a regression problem of 2 feature columns and 18211 targets.