Pinned Repositories
AqSolDB
AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.
AqSolPred-web
Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
ChemPlot
A python package for chemical space visualization.
ChemPlot-web
Conformer-Search
A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
Genetic-Selection-Cheminformatics
Genetic algorithm implementation for the selection of features generated from SMILES (cheminformatics applications)
Material-2-One-Hot-Vector
Converts list of materials from molecular formula to one hot vectors
RedPred
Redox Energy Prediction
RedPred-web
RedPred: Redox Energy Prediction Tool for Redox Flow Battery Molecules
V2DB
V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.
mcsorkun's Repositories
mcsorkun/ChemPlot
A python package for chemical space visualization.
mcsorkun/AqSolDB
AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.
mcsorkun/V2DB
V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.
mcsorkun/AqSolPred-web
Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
mcsorkun/ChemPlot-web
mcsorkun/Conformer-Search
A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
mcsorkun/Genetic-Selection-Cheminformatics
Genetic algorithm implementation for the selection of features generated from SMILES (cheminformatics applications)
mcsorkun/RedPred-web
RedPred: Redox Energy Prediction Tool for Redox Flow Battery Molecules
mcsorkun/Material-2-One-Hot-Vector
Converts list of materials from molecular formula to one hot vectors
mcsorkun/RedPred
Redox Energy Prediction
mcsorkun/chemprice-web
mcsorkun/test-streamlit
mcsorkun/Chemical-Space-Visualization
A simple code for the visualization of material chemical space.
mcsorkun/Huffman-Coding
A simple implementation of Huffman Coding for text compression
mcsorkun/Secretary-Problem
Simulation Codes for Standard Secretary Problem
mcsorkun/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
mcsorkun/test
test