[Rdkit-discuss] mmpdb 3.0b1

2022-02-09 Thread Andrew Dalke
Hi all, The combination of crowd-funding and contract work for me, and methods + software development by Mahendra Awale, has resulted in a new version of mmpdb. More specifically, version 3.0 beta 1 is available on GitHub at: https://github.com/adalke/mmpdb/tree/v3-dev The CHANGELOG

Re: [Rdkit-discuss] Font size when drawing molecules

2022-02-09 Thread David Cosgrove
To help further, I'm just implementing an option drawOptions().fixedFontSize to allow you to insist on a font size, in pixels. I will remember to expose it to Python! Layout is a different department, I'm afraid I can't help there. It would probably be better to start a new thread with that, so

Re: [Rdkit-discuss] Font size when drawing molecules

2022-02-09 Thread Tim Dudgeon
Thanks Dave. Understood. A related question - is it possible to make the layout aware of the amount of space that is available? I'm stuck with a very wide and short aspect ratio and it would be helpful if the layout engine could optimise the layout to fit in that unconventional space. Tim On Wed,

Re: [Rdkit-discuss] Problem with depicting reaction SMARTS

2022-02-09 Thread Mark Mackey via Rdkit-discuss
Thanks Paolo – we’ll give that a try. Regards, Mark Dr Mark Mackey Chief Scientific Officer Cresset New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK Tel: +44 (0)1223 858890 Mobile: +44 (0)7595099165 Email:

Re: [Rdkit-discuss] Font size when drawing molecules

2022-02-09 Thread David Cosgrove
Hi Tim, Sorry, the font size setting both within the code and in the public interface has been a fraught matter since Freetype was introduced for the font drawing and it isn't currently as controllable as one might wish. The font is chosen based on baseFontSize and the drawing scale. The size of

Re: [Rdkit-discuss] Font size when drawing molecules

2022-02-09 Thread Tim Dudgeon
OK, thanks. That's great to hear. In the meantime could someone explain how the font is currently chosen? e.g. if I specify 10 as min and 14 as max what is actually used? Tim On Wed, Feb 9, 2022 at 10:11 AM Paolo Tosco wrote: > Hi Tim, > > Dave Cosgrove is currently working at a PR which, among

Re: [Rdkit-discuss] Font size when drawing molecules

2022-02-09 Thread Paolo Tosco
Hi Tim, Dave Cosgrove is currently working at a PR which, among other things, addresses exactly the need that you describe through the baseFontSize parameter, which is currently not exposed to Python. The PR is almost ready for merging and it should become part of the March release. Cheers, p.

[Rdkit-discuss] Font size when drawing molecules

2022-02-09 Thread Tim Dudgeon
I'm confused over how the font is chosen when drawing molecules. There are MolDrawOptions.minFontSize and MolDrawOptions.maxFontSize properties, and if I set them to the same value then that sized font is used. But if I set max to a larger size than min then it's not clear what font size will be