Re: [Rdkit-devel] InChI 1.05

2017-02-24 Thread Igor Filippov
with that pretty quickly. > > I'll have a branch up for review soon (assuming that nothing goes wrong) > > -greg > > > On Thu, Feb 23, 2017 at 4:55 AM, Igor Filippov <igor.v.filip...@gmail.com> > wrote: > >> As InChI 1.05 is officially out I've tinkered with

Re: [Rdkit-devel] InChI 1.05

2017-02-23 Thread Igor Filippov
I did run the tests and they went through just fine. Igor On Thu, Feb 23, 2017 at 8:47 AM, Gianluca Sforna <gia...@gmail.com> wrote: > On Thu, Feb 23, 2017 at 4:55 AM, Igor Filippov > <igor.v.filip...@gmail.com> wrote: > > As InChI 1.05 is officially out I've tinkered

[Rdkit-devel] InChI 1.05

2017-02-22 Thread Igor Filippov
As InChI 1.05 is officially out I've tinkered with RDKit build system a bit to include the new version. Two updated files - CMakeLists.txt and download-inchi.sh from External/INCHI-API/ are attached in case it may be useful to others. Best regards, Igor add_custom_target(inchi_support ALL)

[Rdkit-devel] MolDraw2Dwx

2017-08-20 Thread Igor Filippov
Greg, I just noticed that stock MolDraw2Dwx.h will not build because of the line: setColour(drawOptions.backgroundColour); should be drawOptions() as it is a function call. Also, I would recommend adding the following lines into setFontSize(): if (font_size_in_points < 1.0)

Re: [Rdkit-devel] drawing amino acids

2017-09-08 Thread Igor Filippov
Great - thanks, I'll try it! Igor On Fri, Sep 8, 2017 at 8:27 AM, Greg Landrum <greg.land...@gmail.com> wrote: > > On Fri, Sep 8, 2017 at 2:10 PM, Igor Filippov <igor.v.filip...@gmail.com> > wrote: > >> >>> >>> Could it be that

Re: [Rdkit-devel] drawing amino acids

2017-09-09 Thread Igor Filippov
with the drawers other than SVG but for wxWidgets I need to clean from the label , , , and before computing the string width. Hope this helps to someone who might have the same problem. Best regards, Igor On Fri, Sep 8, 2017 at 8:29 AM, Igor Filippov <igor.v.filip...@gmail.com>