Projects in Awesome Lists tagged with small-molecule
A curated list of projects in awesome lists tagged with small-molecule .
https://github.com/chao1224/chatdrug
LLM for Drug Editing, ICLR 2024
chatgpt chatgpt3 conversation domain-feedback drug drug-discovery drug-editing editing llm molecule motif peptide protein retrieval secondary-structure small-molecule structure
Last synced: 08 Feb 2025
https://github.com/chao1224/ChatDrug
LLM for Drug Editing, ICLR 2024
chatgpt chatgpt3 conversation domain-feedback drug drug-discovery drug-editing editing llm molecule motif peptide protein retrieval secondary-structure small-molecule structure
Last synced: 09 May 2025
https://github.com/idslme/idsl_mint
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
cheminformatics lipidomics mass-spectrometry metabolomics molecular-fingerprints msms python3 pytorch rdkit small-molecule transformer untargeted-metabolomics
Last synced: 23 Apr 2025
https://github.com/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.
cran exposome feature-detection lipidomics mass-spectrometry metabolomics peak-detection peak-picking r small-molecule untargeted-metabolomics
Last synced: 23 Apr 2025
https://github.com/idslme/idsl.ufa
United Formula Annotation (UFA) for LC-HRMS data
cran exposome isotopic-distribution-calculations lipidomics mass-spectrometry metabolomics molecular-formulae-assignment small-molecule
Last synced: 23 Apr 2025
https://github.com/idslme/idsl.csa
Composite Spectra Analysis
composite-spectra-analysis csa data-dependent-acquisition data-independent-acquisition dda dia mass-spectrometry metabolomics metabolomics-pipeline r small-molecule spectral-entropy
Last synced: 23 Apr 2025
https://github.com/alienzj/bgctk
biosynthetic-gene-clusters toolkit
biosynthetic-gene-clusters small-molecule
Last synced: 13 Apr 2025
