Plus, to detect if its a systemic, or semi-systemic name, and extract the structure from that. I know of three tools which do that, and only one is free.
If you want a SMILES detector, you can use my opensmiles-ragel grammar to detect if a word is syntactically correct. (Not grammatically correct; it will allow "c1C" unless you write code to require balanced parentheses and matching ring counts.)
This would be much faster than passing it to any of the cheminformatics toolkits to do the first level detection.
If you're doing similarity searches, you might be interested in my chemfp project.
Comments
Plus, to detect if its a systemic, or semi-systemic name, and extract the structure from that. I know of three tools which do that, and only one is free.
If you want a SMILES detector, you can use my opensmiles-ragel grammar to detect if a word is syntactically correct. (Not grammatically correct; it will allow "c1C" unless you write code to require balanced parentheses and matching ring counts.)
This would be much faster than passing it to any of the cheminformatics toolkits to do the first level detection.
If you're doing similarity searches, you might be interested in my chemfp project.