{{ message }}
#
molfile
Here are 7 public repositories matching this topic...
Web-based molecule sketcher
chemistry cheminformatics helm molecule idt fasta smiles amino-acids peptides cdx smarts amino-acid-sequence lifescience nucleotides cml molecule-editor molfile nucleotide-sequence cdxml mdl-molfile
-
Updated
Oct 16, 2026 - TypeScript
Universal cheminformatics toolkit, utilities and database search tools
python java chemistry cheminformatics dotnet postgresql webassembly drug-discovery bingo indigo smiles smarts inchi molfile molecule-visualization
-
Updated
Oct 16, 2026 - C++
Parser for chemical table file (CTfile) a family of text-based chemical file formats (e.g. Molfile, SDfile) that describe molecules and chemical reactions.
-
Updated
Mar 4, 2022 - Python
Demiurge is a Python tool for generating ML input data from simulated ¹H/¹³C NMR spectra or ECFP4 fingerprints. It uses local NMRshiftDB2 prediction and RDKit, producing ML-ready CSVs from SMILES in minutes.
python java open-source machine-learning deep-learning chemistry cheminformatics prediction feature-extraction nmr rdkit data-preprocessing logd nmr-spectroscopy ecfp4 molfile input-generation nmrshift-db
-
Updated
Sep 14, 2026 - Python
Add this topic to your repo
To associate your repository with the molfile topic, visit your repo's landing page and select "manage topics."
You can’t perform that action at this time.