Re: [Rdkit-discuss] GetSubstructMatches() and resonance structures

2014-10-31 Thread Paolo Tosco
Thanks to both for your replies. That's more or less what I was thinking of - I just wanted to make sure that there was not something already available before starting coding :-) I will get back to the list once I have something ready. Cheers, p. On 31 Oct 2014, at 05:17, Greg Landrum

Re: [Rdkit-discuss] Export pandas DataFrame to xlsx with molecule images

2014-10-31 Thread Grégori Gerebtzoff
Hi Samo, I used a few years ago the PHPExcel library to put images into an Excel file, and it was not necessary to use physical files. Having a quick look at the library I found this class (probably the one I used): PHPExcel_Worksheet_MemoryDrawing (source code:

[Rdkit-discuss] Problems with Cartridge since Q3 2014 release

2014-10-31 Thread Daniel Moser
Hi all, since the new release I'm experiencing problems with exact structure search in the cartridge. If an index is defined on the mol column exact structure search ( @= ) doesn't work (i.e. yields no results). I tried it with rdkit compiled from source under CentOS 6.5 and with the RPMs from

Re: [Rdkit-discuss] Problems with Cartridge since Q3 2014 release

2014-10-31 Thread Greg Landrum
Hi Daniel, Looks like there is a difficult to reproduce bug with the interaction of exact structure search and the index. I will try to track it down. In the meantime, it's probably good to be aware that the @= operator can, under the best of circumstances, behave somewhat oddly. This is a