Total results: 51
Basic export options · Compression and Encoding · Document formats · Graphics Formats · Molecule file conversion with Molconvert · Molecule Formats · CML · MDL ...
Document formats · Graphics Formats · Molecule file conversion with Molconvert ... Chemaxon Extended SMILES and SMARTS - CXSMILES and CXSMARTS · CXSMILES and ...
Input and output of cxcalc. cxcalc takes molecules from text files or from SMILES strings. Most molecular file formats are accepted (e.g. SMILES, SDF).
smiles -k ECFP -c ecfp_config.xml -2. Copy. DescriptorGenerator API. Using the DescriptorGenerator class, the functions getAsString() and getAsIntArray() give ...
rgf, which means SDF format containing R-group definitions or .csrgf, which is the compressed format of .rgf.) MDL RD File; List of SMILES strings; List of ...
It recognizes and converts the chemical names (IUPAC, CAS, common and drug names), SMILES and InChI found in the document into chemical structures.
Here you can find some information on how to get the most out of Marvin JS User's Guide. This user documentation consists of the following parts: Getting ...
Examples: UTF-8, ASCII, Cp1250 (Windows Eastern European), Cp1252 (Windows Latin 1), ms932 (Windows Japanese). -s string, Read molecule from specified SMILES, ...
pdf"); try (MolImporter importer = new MolImporter(document, "d2s")) { // Iterate through the hits for (Molecule m : importer) { String smiles = MolExporter.
... SMILES table output set '=' to display target index as ID -k, --keep-coordinates keep coordinates of structures (otherwise align for 2D output) -M ...