tag:blogger.com,1999:blog-7844526396210378482.post646487027356704295..comments2024-01-31T09:23:26.925+00:00Comments on Noel O'Blog: Questions for On-line Cheminformatics TutorialNoel O'Boylehttp://www.blogger.com/profile/03288289351940689018noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-7844526396210378482.post-83677838544311526662011-05-10T15:54:31.597+01:002011-05-10T15:54:31.597+01:00One idea maybe --
A QSAR/SAR type exercise, where ...One idea maybe --<br />A QSAR/SAR type exercise, where you have them calculate properties using scripts and then correlate that with some independent variable in a known data set....<br />I have found that chemical propt calculations get students from a chem background excited.Prashanth Athrihttps://www.blogger.com/profile/05891010727839531533noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-25683486619174551212011-05-09T15:21:50.093+01:002011-05-09T15:21:50.093+01:00Thanks for the suggestions and encouragement.
@Ig...Thanks for the suggestions and encouragement.<br /><br />@Igor: I've updated the text to indicate Mac support.Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-71357482627860468562011-05-06T18:28:59.103+01:002011-05-06T18:28:59.103+01:00This is exactly what I was looking for
to explain/...This is exactly what I was looking for<br />to explain/showcase simple python scripting for chemistry!<br />I can also add that it works on a Mac 10.5<br />in Safari after Silverlight is installed.<br />No luck with Linux though.Igornoreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-5383786938090359412011-05-02T01:54:08.600+01:002011-05-02T01:54:08.600+01:00Great idea Noel.
This is kind of simple, but on...Great idea Noel. <br /><br />This is kind of simple, but one thing you could add is to have them look at different file formats that might be used in a cheminformatics context like xyz, mol, sdf, cml or pdb. These files are similar to one another but slightly different, and include information not encoded in SMILES or InChI. <br /><br />Or you could generate a molecule from a SMILES string, then look at the mol file before and after using the make3D method for instance.Steve Whttps://www.blogger.com/profile/17646885051767828024noreply@blogger.com