tag:blogger.com,1999:blog-1325673020682446113.post5724292157684865216..comments2023-10-19T16:15:44.325+02:00Comments on Simply P450s: Circular fingerprints in CDKAnonymoushttp://www.blogger.com/profile/11320127548014060446noreply@blogger.comBlogger7125tag:blogger.com,1999:blog-1325673020682446113.post-12125330751346832162019-12-09T12:18:03.548+01:002019-12-09T12:18:03.548+01:00The site is really beneficial for everyone to know...The site is really beneficial for everyone to know about this topic. I think if you read blog than you will get some more information from blog. This is really useful blog. <a href="https://www.kickgadget.com/craiglists-personals-alternatives/" rel="nofollow">craigslist personals replacement</a>williamoliver172https://www.blogger.com/profile/10797042066040291453noreply@blogger.comtag:blogger.com,1999:blog-1325673020682446113.post-17341348328352808662019-12-05T05:46:31.331+01:002019-12-05T05:46:31.331+01:00A creator must have a huge learning of vocabulary....A creator must have a huge learning of vocabulary. The word reference of an essayist must be brimming with new english vocabulary to make their work more alluring. <a href="https://www.kickgadget.com/call-my-lost-phone/" rel="nofollow">call my lost phone</a>jamesharry521https://www.blogger.com/profile/04746134880004358565noreply@blogger.comtag:blogger.com,1999:blog-1325673020682446113.post-29369838220890988782019-11-27T07:32:36.946+01:002019-11-27T07:32:36.946+01:00I constantly like to read a top quality content ha...I constantly like to read a top quality content having accurate info pertaining to the subject and the exact same thing I found in this article. Nice job. <a href="https://www.kickgadget.com/tatsumaki-commands/" rel="nofollow">tatsumaki commands</a>jimmyjohnshttps://www.blogger.com/profile/15664172640348072491noreply@blogger.comtag:blogger.com,1999:blog-1325673020682446113.post-68147156187617527552011-12-07T10:02:17.953+01:002011-12-07T10:02:17.953+01:00Well, turning this into molecular fingerprints may...Well, turning this into molecular fingerprints maybe could be applied using a small MaxLevel (3 or something like that). When the level reaches 5 or 6 the vectors soon become unique (unless you have a really standard fragment)<br /><br />This fingerprint is interesting for two reasons:<br />1. It is coded to generate atomic (not molecular) fingerprints. CDK is good at molecular properties but atomic are often not very well represented among descriptors (and non-existent among fingerprints)<br />2. It has been validated to be applicable to the prediction of atomic properties.Anonymoushttps://www.blogger.com/profile/11320127548014060446noreply@blogger.comtag:blogger.com,1999:blog-1325673020682446113.post-80960159767208375492011-12-07T07:31:20.269+01:002011-12-07T07:31:20.269+01:00Patrik, such atomic fingerprints can easily be use...Patrik, such atomic fingerprints can easily be used to create molecular fingerprints... this is, for example, done with atomic signatures. Effectively, every unique atomic fingerprint becomes a bit in the molecular fingerprint.<br /><br />If this codes makes it into the CDK, it would be the third kind of atomic environment descriptor, after the HOSE code and the signature. Can you explain why this circular fingerprint is more interesting than the others?Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-1325673020682446113.post-52607813085924460262011-12-05T10:37:29.940+01:002011-12-05T10:37:29.940+01:00These are atomic spherical fingerprints, not tradi...These are atomic spherical fingerprints, not traditional molecular fingerprints. I've also verified against many molecules that they work as they should.Anonymoushttps://www.blogger.com/profile/11320127548014060446noreply@blogger.comtag:blogger.com,1999:blog-1325673020682446113.post-9259087035026492582011-12-05T10:21:38.207+01:002011-12-05T10:21:38.207+01:00Looks interesting. I have been working on CDK fing...Looks interesting. I have been working on CDK fingerprints (here: https://github.com/jonalv/cdk) I must take a close look at this when I have some time.Jonalvhttps://www.blogger.com/profile/01302696904346930017noreply@blogger.com