Pinned Repositories
AutoMDOptimizer
AutoMDOptimizer is an automated tool for Molecular Dynamics simulations. Using a data-driven model, it predicts computational time and quality based on input parameters. The goal is to find efficient settings for new molecules, saving time and improving simulation quality.
Chem_Visual
Tools for visualization in cheminformatics
ChemGE-Extended
chemoinformatics
ChemTSv2
Refined and extended version of ChemTS
Data-science
Database_chemoinformatics
PolySolSimulator
Radonpy-based Tool for All-Atom Molecular Dynamics Simulations of Polymer-Solvent Systems
Psi4Mate
Toolkit for running psi4
Polymer-degradability-ranking
Revealing Factors Influencing Polymer Degradation with Rank-based Machine Learning
onecoinbuybus's Repositories
onecoinbuybus/chemoinformatics
onecoinbuybus/Database_chemoinformatics
onecoinbuybus/PolySolSimulator
Radonpy-based Tool for All-Atom Molecular Dynamics Simulations of Polymer-Solvent Systems
onecoinbuybus/AutoMDOptimizer
AutoMDOptimizer is an automated tool for Molecular Dynamics simulations. Using a data-driven model, it predicts computational time and quality based on input parameters. The goal is to find efficient settings for new molecules, saving time and improving simulation quality.
onecoinbuybus/Chem_Visual
Tools for visualization in cheminformatics
onecoinbuybus/ChemGE-Extended
onecoinbuybus/ChemTSv2
Refined and extended version of ChemTS
onecoinbuybus/Data-science
onecoinbuybus/Psi4Mate
Toolkit for running psi4
onecoinbuybus/gdp-dashboard
onecoinbuybus/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
onecoinbuybus/KNN-Applicability-Domain
Python implementation of the paper "Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions".
onecoinbuybus/my-rdkit-collection
A curated collection of convenient and interesting use cases, tips, and tricks for working with the RDKit cheminformatics library.
onecoinbuybus/polymer-phase
onecoinbuybus/Polymer2Vec
Embedding representation of polymer derived from PI1M dataset
onecoinbuybus/PolymerGE
onecoinbuybus/polyselfies
Specialized selfies version for encoding and decoding polymer smiles.
onecoinbuybus/quantumzero
onecoinbuybus/streamlit-cheat-sheet
A cheat sheet for streamlit