Total results: 44
Chemaxon Extended SMILES/SMARTS is used for storing special features of the molecules after the SMILES string.
Chemaxon Configuration Folder · Chemical Fingerprints · Chemical Terms · File Formats · Basic export options · Compression and Encoding · Document formats ...
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 · SMARTS · SMILES and SMARTS import and export options · Chemaxon SMILES extensions · Chemaxon Extended SMILES and SMARTS - CXSMILES and CXSMARTS.
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 ...
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, ...
... SMILES table output set '=' to display target index as ID -k, --keep-coordinates keep coordinates of structures (otherwise align for 2D output) -M ...
It recognizes and converts the chemical names (IUPAC, CAS, common and drug names), SMILES and InChI found in the document into chemical structures. Document ...