Re: [Rdkit-discuss] activate my-rdkit-env from python script

2020-12-02 Thread Gustavo Seabra
scuss] activate my-rdkit-env from python script Right, many thanks! Yes, each time, before I run any script using python with the conda that I used to install RDKIT, I have to source the proper environment directly to bash, after which everything works correctly.. btw, why #subprocess.run('conda a

Re: [Rdkit-discuss] activate my-rdkit-env from python script

2020-12-02 Thread Jeff Saxon
Right, many thanks! Yes, each time, before I run any script using python with the conda that I used to install RDKIT, I have to source the proper environment directly to bash, after which everything works correctly.. btw, why #subprocess.run('conda activate my-rdkit-env', shell=True) did not work?

Re: [Rdkit-discuss] activate my-rdkit-env from python script

2020-12-02 Thread Norwid Behrnd via Rdkit-discuss
In short: while mechanically possible, how is this better than running conda directly? As a two part MWE shared below, it is possible to redirect e.g., Debian's CPython interpreter into e.g., Miniconda's subfolder containing the other interpreter and launch a script (e.g., loop.py) residing in thi

Re: [Rdkit-discuss] activate my-rdkit-env from python script

2020-12-02 Thread Gustavo Seabra
I don't believe that it is possible. You have to run your script from within the environment where you installed rdkit. What I actually do is to have a work environment, and then install all the packages I need in this same env. -- Gustavo Seabra From: Jeff Sa