[Rdkit-discuss] anaconda and virtualenv

Hi, all, I am in a conflicting situation now between anaconda and virtualenv. I used anaconda to install Rdkit and it works great. However, I also have a lot of other python3 code and I use virtualenv for that. Now, my python3 code in virtualenv has to talk with Rdkit. What is the best solution

Re: [Rdkit-discuss] Structure-Based Drug Design

Hi James, As Paul mentioned about RDKit-3Dmol.js integration, I would like to share additional information. I wrote those scripts about 2 years ago and those do not have structure editing capabilities. I have plan to update those after June this year. Thank you. Best regards, - malitha On Mon,

[Rdkit-discuss] search inside a RXN file

Hi, all, I know Rdkit can search a molecular in a SDF file. Could Rdkit search a molecular in a RXN file? Thanks, Zhang ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Re: [Rdkit-discuss] anaconda and virtualenv

Thanks. I also think it is better to switch to Anaconda. I am still new to Anaconda. Does it have pip3? I tried to install pip in my Anaconda virtual environment. However, when I typed "which pip3", it still points to a local version. It should point to the version in the Anaconda virtual

[Rdkit-discuss] Does RDKit Java have the functionality for calculating the 3D descriptors?

Hi, I am using the RDKit in java. I found that 2D descriptors can be calculated through the RDKFuncs.class, but I couldn't find the 3D descriptors. Thanks for help! Xuan ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net

Re: [Rdkit-discuss] anaconda and virtualenv

Hi Tom, Why don't you create a virtual environment in Anaconda and install RDkit there? https://uoa-eresearch.github.io/eresearch-cookbook/recipe/2014/11/20/conda/ Create virtual environments for python with conda

Re: [Rdkit-discuss] anaconda and virtualenv

Hi Tom, If you are using Anaconda, I would recommend just using conda environments for this: https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html It is very tricky to get RDKit to work with virtualenv, but really easy with conda environments. Matt On Mar