-
Notifications
You must be signed in to change notification settings - Fork 7
GSRS Drawing Tool
The drawing tool is a javascript-based tool called JSDraw. We use this for browser-based chemical drawing, but not for browser-based chemical rendering. There are API end-points to depict a given chemical structure based on a smiles/molfile/UNII/ other ID which GSRS supports directly and these can be easily integrated with other systems.
To have an interactive browser-based drawing session, however, you would need to directly use the JSDraw editor (or some other editor). This editor is not GSRS’ own editor, but is maintained by a company called “Scilligence.” They do support being embedded in an iframe, but there are certain license conditions that would need to be discussed. Embedding a full GSRS registration/search page in an iframe would probably be preferable anyway, since there are elements of a chemical definition which are not encodable in the drawing tool alone.
Comparing the features set of GSRS drawing tool and ChemDraw, what are the features that are in ChemDraw but not in GSRS Drawing tool?
-
The important thing is to get a molfile though some means. Many GSRS registrars don’t use the JSDraw drawing tool at all but instead draw the chemical structure using ChemDraw or some other favorite drawing tool and then import the structure via the molfile format. GSRS doesn’t care where the molfile was drawn, provided it is a molfile and captures the needed information. For those who prefer to use ChemDraw, GSRS has a plugin that allows easier searching right from ChemDraw. It would be simple to allow this plugin tool to also trigger a direct registration, but this has not yet been done.
-
For all required features, both ChemDraw and JSDraw are adequate and complete for registering chemical structures in GSRS. However, both have some additional features that are helpful in data entry. Both have useful tools to quickly search a structure in external databases (pubchem, chemspider, scifinder). ChemDraw’s mechanism for resolving a systematic name to a chemical structure is better than the default tools used by JSDraw and GSRS. Some may find the atom-labelling keyboard shortcuts of JSDraw more intuitive. JSDraw in GSRS has also been directly integrated with the molvec image-to-structure tool, so many registrars prefer to use JSDraw for that reason alone, since they can copy and paste an image of a structure and have it interpreted as a real chemical format.
-
Both drawing tools also have many irrelevant features which are a distraction to GSRS substance registration. ChemDraw has far more of these features then JSDraw. For example, ChemDraw has an extensive set of properties to customize the rendering settings of a given molecule (color scheme, bond thickness, etc). However, these display settings are not definitional and do not make their way into a molfile so they are effectively useless for registration (GSRS itself does allow customizing display settings though). Similarly, any features in either tool that allow depiction of overlayed molecular orbitals, 3D coordinates, reaction mapping, protein conjugates, R-group definitions, etc, are all useless for GSRS registration since we do not capture these drawing features as definitional.