small-molecule

There are 11 repositories under small-molecule topic.

chao1224/ChatDrug
LLM for Drug Editing, ICLR 2024
Language:Python151 3 99
idslme/IDSL_MINT
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
Language:Python19 3 31
haddocking/prodigy-lig
Prediction of Protein-Small molecule binding affinities
Language:Python17 9 54
idslme/IDSL.IPA
Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidomics, exposomics, and environmental studies.
Language:R13 3 21
idslme/IDSL.UFA
United Formula Annotation (UFA) for LC-HRMS data
Language:R8 1 01
idslme/IDSL.CSA
Composite Spectra Analysis
Language:R6 2 20
MolMeDB/MolMeDB
MolMeDB is an open chemistry database about interactions of molecules with membranes.
Language:JavaScript5 4 653
santuchal/ADMET_calculations
ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.
5 1 00
ChemCryst/crystals
Refinement and analysis of structures against single crystal diffraction data
Language:Roff2 2 181
taneishi/SolubilityClassification
Projection and Classification of Aqueous Solubility of Small Molecules using PCA.
Language:Python1 1 00
alienzj/bgctk
biosynthetic-gene-clusters toolkit
Language:Python2 0