Total results: 248
Other Parameters. Parameter, Meaning, Default. escapeChar, Escape character to use for parsing the value of the mol parameter. N/A. abbrevgroups, Replacing the ...
Molecular Descriptors license may be required. By specifying parameters through a temporary database table. Specify the MD parameters in a table: Create a ...
JPC perf_out parameters · Deprecated API · Custom Structure Checker and Fixer ... CREATE TABLE moltable(mol MOLECULE('sample'), id INTEGER); CREATE INDEX ...
Let's suppose we have our own calculation that assigns numbers to every atom as a result, plus some molecular values or other information we would like to ...
) VALUES (value1,value2,...);. Copy. Example : INSERT INTO test (id,mol) VALUES (1,'c1ccccc1');. Copy. MOLECULE INDEX. For indexing a column containing chemical ...
ECFPs provide a rich set of configuration parameters. They can be specified in an XML file, just like the configuration of other molecular descriptors. Main ...
The parameters described here are used to define the structure of such a cell. ... Use these instead of the mol parameter. border, Border width in pixels ...
Molconvert Options ; -c "f1 OP value&f2 OP value..." Filtering by the values of fields in the case of SDF import. OP may be: =,<,>,<=,>= ; --mol-fields-to-records ...
INSERT INTO <your_table> (mol,standardized_mol ... ) VALUES (<your structure>, choral_owner.sample_standardize(<your structure>, ... ).
... parameters for the calculation JChemEntityCapability jchem = DIFUtilities. ... values()) { MarvinStructure mol = row[molFld.id] Molecule cxnMol = mol ...