tag:blogger.com,1999:blog-1478681002232160726.post2782591382550901792..comments2023-10-30T03:48:17.051-07:00Comments on Python, Chemistry and Other Stuff: Fun and a little disappointment with amino acidsAnonymoushttp://www.blogger.com/profile/10508646868117037632noreply@blogger.comBlogger7125tag:blogger.com,1999:blog-1478681002232160726.post-89892670820173822532018-02-22T13:50:10.196-08:002018-02-22T13:50:10.196-08:00ok i will try it thankyouok i will try it <b><a href="http://agens128.org" rel="nofollow">thankyou</a></b>Anonymoushttps://www.blogger.com/profile/07252678549185082154noreply@blogger.comtag:blogger.com,1999:blog-1478681002232160726.post-30377688977235378082013-05-29T16:53:33.193-07:002013-05-29T16:53:33.193-07:00What file have I to convert with OpenBabel after I...What file have I to convert with OpenBabel after I made the python scripts?? Help me...thank youAnonymoushttps://www.blogger.com/profile/15851730791059829987noreply@blogger.comtag:blogger.com,1999:blog-1478681002232160726.post-29484312110857194002012-08-31T01:20:22.525-07:002012-08-31T01:20:22.525-07:00Maciek, thanks for posting that. The code has been...Maciek, thanks for posting that. The code has been updated to reflect this change.<br /><br />Anders have a look at the first table here: http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html where an example of chirality is listedAnonymoushttps://www.blogger.com/profile/10508646868117037632noreply@blogger.comtag:blogger.com,1999:blog-1478681002232160726.post-41677021600489417832012-08-30T13:38:41.206-07:002012-08-30T13:38:41.206-07:00How do you make sure, that only L- amino acids are...How do you make sure, that only L- amino acids are generated?Anonymoushttps://www.blogger.com/profile/18123073028209991396noreply@blogger.comtag:blogger.com,1999:blog-1478681002232160726.post-52966874415084159812012-08-17T06:05:06.430-07:002012-08-17T06:05:06.430-07:00You're also missing ff.GetCoordinates(mol) aft...You're also missing ff.GetCoordinates(mol) after minimizing mol. :)Anonymoushttps://www.blogger.com/profile/05580912754415682110noreply@blogger.comtag:blogger.com,1999:blog-1478681002232160726.post-57058426256657861772012-08-08T06:51:50.219-07:002012-08-08T06:51:50.219-07:00Nicely spotted Jan. The post has been updated to r...Nicely spotted Jan. The post has been updated to reflect your comment.Anonymoushttps://www.blogger.com/profile/10508646868117037632noreply@blogger.comtag:blogger.com,1999:blog-1478681002232160726.post-16232539920406617892012-08-08T06:50:01.740-07:002012-08-08T06:50:01.740-07:00While you are making bug reports, the depiction of...While you are making bug reports, the depiction of ASP-, GLU-, and ARG+ is also incorrectJan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.com