Hello Francesco, To quote your email: “But now, I'm not in Python. So I type py”
Is this a typo? I’m not aware of the Python interpreter launching when you type “py”. If it does you may have defined an alias and you may be launching a different Python executable. If you’re using the Anaconda3 Python executable it should say so on your terminal when you launch the interpreter, something along the lines of: Python 3.7.6 (default, Jan 8 2020, 20:23:39) [MSC v.1916 64 bit (AMD64)] :: Anaconda, Inc. on win32 Since you mention copying over files to the C:\ drive it seems you have also tried to either use the precompiled RDKit binaries or build it from source. This may have caused some issues with your environment variables. You should check that your PATH variable includes the path to the Anaconda3 folder, and that the RDBASE variable points to the Anaconda3 RDKit environment folder. I also second Jenny’s advice: if you don’t intend on using the C++ API there’s no reason to have those RDKit files in C:\ as it may cause some conflicts when searching for libraries. It would be best to remove them. Best regards, Alan From: David Cosgrove<mailto:davidacosgrov...@gmail.com> Sent: 05 March 2020 18:52 To: Francesco Coppola<mailto:coppolafrancesco1...@gmail.com> Cc: rdkit-discuss@lists.sourceforge.net<mailto:rdkit-discuss@lists.sourceforge.net> Subject: Re: [Rdkit-discuss] Anaconda and RDkit Of no help to Francesco whatsoever, but to save anyone else the bother... I’ve just taken the “from __future__...” bit out of the getting started docs in the PR I have open at the moment. It doesn’t seem worth its own PR but it needs to be acknowledged that we are now in the future 😀. Dave On Thu, 5 Mar 2020 at 16:25, Francesco Coppola <coppolafrancesco1...@gmail.com<mailto:coppolafrancesco1...@gmail.com>> wrote: Hi, I'm Francesco Coppola a recent graduate student in Medicinal Chemistry in Italy. Now I'm in Manchester and I'm doing a traineeship in computational chemistry. During my thesis work, I deal with Docking programs (and they always had an interface), now instead I'm trying to work with Python, Terminal and interpreter. I have searched on a thousand sites and blogs but I just can't install RDKit on a Windows pc. In particular, I have a problem when I would activate the environment. I have the latest version of RDKit (the folder is on my desktop and just copied/pasted in c: ). First I followed this command: conda create -c rdkit -n my-rdkit-env rdkit Done this installation, I type: conda activate my-rdkit-env Now in Ananaconda Prompt, I see: (my-rdkit-env) c:\Users\HP> (and in fact, I can find this file "my-rdkit-env in the folder env of Anaconda3) But now, I'm not in Python. So I type py and Python 3.8.2 starts >>> Now I follow this guide: https://www.rdkit.org/docs/GettingStartedInPython.html, and I Type the first two command line: >>> from __future__ import print_function >>> from rdkit import Chem But it don't works. Traceback (most recent call last): File "<stdin>, line 1, in <module> ModuleNotFoundError: No module named 'rdkit' >>> I need a guide that tells me what to do step by step. Sorry if I disturbed you, I hope you can help me..I'm completely inexperienced but I am trying to learn. Sorry for the trouble. Best regards Francesco _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
