BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

Machine learning desktop application for molecular property prediction and analysis

A computational chemistry tool for guiding design ideation

DDL SQL code to create a set of user-defined functions in Snowflake to enable chemical structure queries (exact structure, substructure, superstructure, similarity), chemistry data file import and export, structure manipulations and standardizations, and molecular property computations based on RDKit, an open-source toolkit for cheminformatics.

Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.

Protein Ligand Abstraction and Hydrogenization tool. A cheminformatic tool that separate protein and ligand from the PDB file, fix the bond order of the ligand, protonate protein and ligand separately, then write them to separate file.