Hi Greg, '2012.09.1' is the version I'm running, thanks for that, I couldn't find it in the source. Greg I'm really sorry but I sent you the wrong file, that's another nonsense file that I've been working on. I've attached the actual file this time, it's the single molecule that causes the issue.
Sorry about the previous mix up. Best, Nick The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.
deBug.sdf
Description: deBug.sdf
Nicholas Firth, Ph.D. Student
Ph.D. Student Institute of Cancer Research 15 Cotswold Road Belmont Surrey SM2 5NG On 15 Nov 2012, at 10:05, Greg Landrum <[email protected]> wrote: Dear Nick, On Thu, Nov 15, 2012 at 10:44 AM, Nicholas Firth <[email protected]> wrote: Hi Greg, You can check your version as follows: In [16]: from rdkit import rdBase In [17]: rdBase.rdkitVersion Out[17]: '2012.12.1pre' I'm pretty sure that there won't be an issue with sending the structure When I run that SD file, I have to turn off strictParsing due to badly formatted version lines, there are some kekulization failures, and in the end there is an error because the file ends in the middle of a record, but there are no infinite loops. The net is 98 records read, 8 of which have errors and produce None. -greg |
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