You may try to download Structures, Sequences and Ligand free of charge from:
- Protein Data Bank (RCSB) by specifying PDB IDs which you looking for (e.g. 2bg9),
- PubChem by NCBI (BioAssays, Compounds and Substances),
- ChemSpider (free chemical structure database providing fast access to over 28 million structures, properties and associated information),
- Wikipedia (Chemical_substances) by downloading the whole database or specific category (e.g. Chemical substances, Chemical compounds, etc.) by using Special:Export into XML format.
Also check out few free chemistry softwares which could potentially contain some databases:
- Yenka Chemistry (before Crocodile Chemistry) - complete virtual laboratory which offer free home licenses for personal, non-commercial, non-academic use only.
- Gamess and Quantum ESPRESSO - Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale
See also:
