Features
- Conversion of various bitmap images (e.g. BMP, GIF, PNG) into chemical file formats (e.g. SMILES, SDF)
- GUI for manual curation (cf. Figure below)
- PDF cannot read in directly, but there exist various graphic tools which convert PDF into BMP
- Depictions with multiple molecules can be handled, but full page scans are not segmented yet
- Fully automatic batch processing mode (can be distributed over a cluster)
- Reconstruction of the full bond information (single, double, triple, chiral bonds)
- Recognition of superatoms and their conversion into structural representation
- Scoring scheme for the reconstruction process based on known chemical scaffolds
- Training ability for the OCR process (e.g. fused letters) and teaching new super-atoms
- Customization via easy manipulation of ASCII parameter files
- Chemical intelligence (e.g. filling free valences)
- Recognition of R-groups but not including Markush structures and bridged ring systems
Snapshot of the graphical user interface (GUI) of chemoCRTM. In the left panel the input bitmap can be seen. In the right panel the reconstructed molecules are shown. Expanded superatom groups are highlighted by colors. The bridged rings have a small error - but we are working on it.
Please contact us if you want to start a collaboration on new features.
Documentation
- Productsheet, Download (PDF, 0.7 M)
- Quick Introduction
- Overview Poster, Download (PDF, 0.9 M)
