Total results: 41
Function list ; acidicpKaUseCorrection, Protonation License, calculates acidic p K a values using the correction library ; agentCount, -, counts the agents in the ...
Other Parameters. Parameter, Meaning, Default. escapeChar, Escape character ... molFormat, Default file format: mol , csmol , smiles , cxsmiles , cml , pdb ...
Parameters and Events · Marvin Beans for Java · Marvin Services · Manage ... Add a new Chemical Terms field with the expression molFormat(MMS(7.4, "smiles")).
Provide a list of values / Possible field values. In the case ... The data generation is not working for molFormat("smiles") in case of “isomer” compounds.
Metal atoms are exported with their valence electrons into MDL mol format. ... Above : Metals exported to MDL mol file using default settings. images ...
Table View Example with Parameters · JFileChooser Example · Image Generation ... Tripos SYBYL MOL format · XYZ format · XYZ import and export options · Gaussian ...
Table View Example with Parameters · JFileChooser Example · Image Generation ... Tripos SYBYL MOL format · XYZ format · XYZ import and export options · Gaussian ...
Configure JChem-psql server. The following configuration parameters are available on PostgreSQL side: Parameter name, Default value, Description. chemaxon.
Filtering by the values of fields in the case of SDF import. OP may be: =,<,>,<=,>= --mol-fields-to-records, Convert molecule type fields to separate records ...
the (specified) atom count with the given parameters, no parameter means all ... molFormat('mrv') returns the MRV representation of the input molecule ...