Sergei Nikolenko
@SergeiNikolenkoHead of Computational Chemistry @LigandPro | ML/CADD systems · generative chemistry | chemical LLMs & scientific infrastructure
Language Breakdown
Lines of code distribution across 25 owned repositories
I-Shaped Developer
I-shapedSpecialist — deep expertise in Jupyter Notebook
Collaboration Network
Global Impact visualization
Repos
118
PRs
0
Growth
+18%
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Coding Streak
Contribution activity over the past year
Hugo MacDermott-Opeskin
@hmacdope
Vsevolod Shegolev
@vsheg
Ivan Oseledets
@oseledets
Julian Cremer
@jule-c
🧿 The Visual Hub
@TheVisualHub
Top Repositories
macOS menu bar app and Quick Look extension for molecular previews: Mol* 3D, fast XYZ, xyzrender SVG, and RDKit grids.
Automated generation of immunogenic peptides from protein structures and molecular docking analysis using AlphaFold2 and AutodockVina.
Synthesis-focused chemistry benchmark and evaluation package for agentic LLMs across reaction understanding, retrosynthesis, and route planning tasks.
This project develops a machine learning model using Chebyshev graph convolutions within a Kernel-based Attention Network (KAN) to accurately predict Fukui indices, which are essential for assessing molecular reactivity in chemical reactions.
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.
Scripts to run AlphaFold3, Boltz-1 and Chai-1 with MMseqs2 MSAs and custom templates.
The LPCE project is designed to purify and process PDB structures to extract and filter ligands and remove unwanted components such as water molecules and junk ligands.
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.
Open Source Impact
Contributions to external projects
