allow to add oclCode ? - Githubissues

lpatiny commented 8 years ago

Would be nice to be able to directly add oclCode in JSME

brunob54 commented 8 years ago

Could you provide some information about oclCode?Google search did not help me.

targos commented 8 years ago

Luc is talking about the OpenChemLib IDCode.

brunob54 commented 8 years ago

What is the application of the OpenChemLib IDCode.? How does it compare to SMILES, InChI... ? Is there any publication about it?

lpatiny commented 8 years ago

ID Code is a compact form of a molecule that is canonized also with the v3000 molfile stereoisomers specifications. Because we use openchemlib extensively it is for us the easiest way to transfer molecules between server and client. there is also a compact from for coordinates. In order to create a molfile you can do something like

OCL.Molecule.fromIDCode(idCode).toMolfile()

https://github.com/cheminfo/openchemlib-js/blob/master/Documentation.md#molecule

Molecule.fromIDCode(idcode, [ensure2DCoordinates|coordinates])

Parse the provided idcode and return a Molecule

Arguments

idcode - string with the idcode
ensure2DCoordinates - boolean indicating if the 2D coordinates should be computed (default: true)
coordinates - string with the idcoordinates to use

cheminfo / jsme

allow to add oclCode ? #5