tag:blogger.com,1999:blog-7844526396210378482.post189108268473170789..comments2024-01-31T09:23:26.925+00:00Comments on Noel O'Blog: Using the InChI to canonicalise SMILESNoel O'Boylehttp://www.blogger.com/profile/03288289351940689018noreply@blogger.comBlogger3125tag:blogger.com,1999:blog-7844526396210378482.post-83164797832353129932012-09-21T11:21:43.187+01:002012-09-21T11:21:43.187+01:00Unit tests would make re-implementation much easie...Unit tests would make re-implementation much easier. I've idly dreamed of doing this myself, but the worry is that the core canonicalization routine is quite sensitive to how it is set up.<br /><br />I know that partition-refinement gives a different ordering depending on various choices made in the algorithm. Hopefully, those particular choices could be carried over into a different implementation.gilleainhttps://www.blogger.com/profile/14491887080861584059noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-66477967306364717992012-09-20T10:04:50.725+01:002012-09-20T10:04:50.725+01:00Thanks Peter. All of that would be indeed be nice;...Thanks Peter. All of that would be indeed be nice; the InChI as it stands is not intended for the use to which I've put it here and so to a certain extent I'm squashing a square peg into a round hole. (It works surprisingly well though.)Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-84747439498240826102012-09-20T09:54:58.950+01:002012-09-20T09:54:58.950+01:00Thanks,
I haven't looked at Inchi lately but I...Thanks,<br />I haven't looked at Inchi lately but I think it is critical that the canonicalization algorithm is exposed as declarative and with unit tests. This will then allow developers to code it in different languages - and to separate it from the InChI serialization. We should have an API where we input a structure and normalize it; and a second where the normalized structure is canonicalized.Unknownhttps://www.blogger.com/profile/04097697708094731758noreply@blogger.com