biosynthetic-gene-clusters toolkit
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Updated
Nov 2, 2021 - Python
biosynthetic-gene-clusters toolkit
United Formula Annotation (UFA) for LC-HRMS data
Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidomics, exposomics, and environmental studies.
Composite Spectra Analysis
ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.
Representation of aqueous solubility of small molecules using PCA.
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
MolMeDB is an open chemistry database about interactions of molecules with membranes.
LLM for Drug Editing, ICLR 2024
Refinement and analysis of structures against single crystal diffraction data
Prediction of Protein-Small molecule binding affinities
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