Re: [Rdkit-discuss] Draw mol name

2018-09-16 Thread Greg Landrum
Hi, Unfortunately Draw.MolToFile uses the old drawing code, which doesn't support the output of legends with the molecules. You can get PNG or SVG data with molecule names, and then write that to a file, but PDF output is not supported. Best, -greg On Sun, Sep 16, 2018 at 4:05 PM Bakary N'tji D

[Rdkit-discuss] question about fixing a BRICS "bug"

2018-09-16 Thread Greg Landrum
Dear all, An interesting question came up in github ( https://github.com/rdkit/rdkit/issues/2036): The molecule CNC1CCC(c2ccc(Cl)c(Cl)c2)c2c12 [image: image.png] is not split by the BRICS code even though you might expect the bonds between the tetralin ring and both the 6 ring and the amine to

[Rdkit-discuss] Draw mol name

2018-09-16 Thread Bakary N'tji Diallo
Dear all Hope you are doing well How to draw mol object with their name. With MolsToGridImage Draw.MolsToGridImage([ms[0]],molsPerRow=1,subImgSize=(200,200), legends=["test"]) The legend parameter is assigned as molecule name and is drawn. But I'd like to use Draw.MolToFile. Draw.MolToFile(ms[0],