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Chemaxon Extended SMILES/SMARTS is used for storing special features of the molecules after the SMILES string.
Chemaxon adds a header line to the smiles file, if the export of these additional information is requested by T option.
Basic export options · Compression and Encoding · Document formats · Graphics Formats · Molecule file conversion with Molconvert · Molecule Formats · CML · MDL ...
Examples. Example. Printing the SMILES string of a molecule in a molfile. molconvert smiles caffeine.mol. Copy.
SMILES · SMARTS · SMILES and SMARTS import and export options · Chemaxon SMILES extensions · Chemaxon Extended SMILES and SMARTS - CXSMILES and CXSMARTS.
SMILES | Chemaxon Docs · https://docs.chemaxon.com/display/docs/SMILES. Document formats · Graphics Formats · Molecule file conversion with ... Tripos SYBYL ...
cxcalc takes molecules from text files or from SMILES strings. Most molecular file formats are accepted (e.g. SMILES, SDF). If no input file name or SMILES ...
smiles -k ECFP -c ecfp_config.xml -2. Copy. DescriptorGenerator API. Using the DescriptorGenerator class, the functions getAsString() and getAsIntArray() give ...
It recognizes and converts the chemical names (IUPAC, CAS, common and drug names), SMILES and InChI found in the document into chemical structures. Document to ...
In the query structures, the molecule strings which can be interpreted ambiguously like 'CCC' are - by default - handled as SMILES. Chemical Terms. Function ...