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CIR

Chemoinformatics nodes developed by Andrea Mauri version 1.0.100.v201604080957 by Andrea Mauri

This node uses the network service CIR (Chemical Identifier Resolver) by the CADD Group at the NCI/NIH as a resolver for different chemical structure identifiers and allows one to convert a given structure identifier into another representation or structure identifier.

Options

Column including the structure identifier
The column in the input data table that contains the molecule representation.

The input structure identifier type can be one of the following:
- stdinchi - Standard InChI (input must be 'InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H');
- stdinchikey - Standard InChIKey;
- smiles - SMILES of the structure;
- ficts - NCI/CADD FICTS Identifier;
- ficus - NCI/CADD FICuS Identifier;
- uuuuu - NCI/CADD uuuuu Identifier;
- hashisy - CACTVS HASHISY Hashcode;
- name - chemical name for the structure;
- iupac_name - IUPAC Name;
- cas - CAS Registry Number;
- chemspider_id - ChemSpider ID (input must be 'chemspider_id=1234567').
Output format
New structure representation.

The output structure identifier type can be one of the following:
- stdinchi - Standard InChI;
- stdinchikey - Standard InChIKey;
- smiles - SMILES of the structure;
- ficts - NCI/CADD FICTS Identifier;
- ficus - NCI/CADD FICuS Identifier;
- uuuuu - NCI/CADD uuuuu Identifier;
- hashisy - CACTVS HASHISY Hashcode;
- sdf - SD file of the structure;
- names - List of chemical names for the structure;
- iupac_name - IUPAC Name;
- cas - CAS Registry Number;
- chemspider_id - ChemSpider ID;
- mw - Molecular Weight;
- formula - Chemical Formula;
- h_bond_donor_count - Number of Hydrogen Bond Donors;
- h_bond_acceptor_count - Number of Hydrogen Bond Acceptors;
- h_bond_center_count - Number of Hydrogen Bond Acceptors and Donors;
- rule_of_5_violation_count - Number of Rule of 5 Violations;
- rotor_count - Number of Freely Rotatable Bonds;
- effective_rotor_count - Number of Effectively Rotatable Bonds;
- ring_count - Number of Rings;
- ringsys_count - Number of Ring Systems.

Sometimes an input structure identifier can return multiple results (e.g. output as structure names or CAS). The query function will return every result.

Input Ports

Input datatable with molecule identifier

Output Ports

Output datatable with the requested structure identifier

Best Friends (Incoming)

Best Friends (Outgoing)