Total results: 78
Basic export options · Compression and Encoding · Document formats · Graphics Formats · Molecule file conversion with Molconverter · Molecule Formats · CML ...
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 ...
Document formats · Graphics Formats · Molecule file conversion with Molconverter ... SMILES and SMARTS import and export options · Chemaxon SMILES extensions.
The operators will therefore throw an exception to remind you of a missing index. If the value of the smiles column of the current row is NULL then a NULL value ...
sdf). MDL RD files (*.rdf). Chemaxon's Marvin format (*.mrv). Smiles and smarts strings (.smiles ...
Daylight file types (smiles, smarts): Wedges mean absolute stereo configuration, the structure represents a single enantiomer. Cis-Trans isomerism. The ...
It recognizes and converts the chemical names (IUPAC, CAS, common and drug names), SMILES and InChI found in the document into chemical structures. Document ...
Document to Structure · JChem Base · JChem Choral · JChem Microservices · JChem ... This user documentation consists of the following parts: Getting Started ...
(You can also get the structure in other formats, like MDL's Molfile or SMILES, but the Marvin format is recommended as it can represent all molecule and query ...