tag:blogger.com,1999:blog-7844526396210378482.post6842899840004817369..comments2024-01-31T09:23:26.925+00:00Comments on Noel O'Blog: When Mol files go wrong IIINoel O'Boylehttp://www.blogger.com/profile/03288289351940689018noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-7844526396210378482.post-49776764681714066412012-05-23T16:41:22.362+01:002012-05-23T16:41:22.362+01:00The underlying data are from 2D mol files. The ori...The underlying data are from 2D mol files. The original structure was determined using a mouse. :-)Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-46769897638429284502012-05-23T16:31:08.297+01:002012-05-23T16:31:08.297+01:00I was rather thinking how the original structure w...I was rather thinking how the original structure was determined. Is it an X-ray structure, or a computationally determined structure? And what is the resolution of the X-ray structure if it is one? The two degree deviation might be within experimental error.Anonymoushttps://www.blogger.com/profile/11320127548014060446noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-32446305987666949542012-05-23T12:34:51.217+01:002012-05-23T12:34:51.217+01:00I measured the angle in Avogadro.
I'll proba...I measured the angle in Avogadro. <br /><br />I'll probably post this to the InChI mailing list and see if I get a response...Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-77969258095146076862012-05-23T12:22:28.667+01:002012-05-23T12:22:28.667+01:002 degrees is not much. By what method has those tw...2 degrees is not much. By what method has those two degrees been determined?<br />I suspect that this is simply a difference in how input geometry has been determined, and not an actual difference. Thus, I think the Inchis should be the same.Anonymoushttps://www.blogger.com/profile/11320127548014060446noreply@blogger.com