Re: [Rdkit-discuss] FrameToGridImage Legend

2017-04-14 Thread François-Régis Chalaoux
']] ) img.save('serie1.png') then, foo.drop('legend', axis='columns', inplace=True) # dropping/removing a column Cheers, FR. 2017-04-14 14:23 GMT+02:00 François-Régis Chalaoux <chalaou...@gmail.com>: > Hi, > > I would like to save a legend for each molecule of the grid with 2 in

[Rdkit-discuss] FrameToGridImage Legend

2017-04-14 Thread François-Régis Chalaoux
Hi, I would like to save a legend for each molecule of the grid with 2 infos (Notebook and IC50) but my code below does not work : img = PandasTools.FrameToGridImage(frame, column='ROMol', molsPerRow=10,subImgSize=(200,200), legends=[str(x) for x in frame[['Notebook','IC50']]] ) Any idea ?

[Rdkit-discuss] Install rdkit with anaconda3

2017-04-12 Thread François-Régis Chalaoux
Trying to install rdkit with anaconda on linux I got this error: UnsatisfiableError: The following specifications were found to be in conflict: - python 3.6* - rdkit -> boost ==1.56.0 -> python 2.7* -> openssl 1.0.1* Use "conda info " to see the dependencies for each package. What can I do ?

[Rdkit-discuss] SetProp question

2017-04-07 Thread François-Régis Chalaoux
Hi, when I try to set a new property, existing or not, in an Mol objet I got the following message: I Use rdkit through myChembl. rdBase.rdkitVersion '2015.03.1' -- ma = [] for m in mols: if m.HasProp("Notebook"): evoid = m.GetProp("Notebook")