Evert-Homan

I made the unit_test.py file look like this but I get a lot of error messages when running it: #!/usr/bin/env python # coding=utf-8 import unittest # from tests import *...

Hi, I usually just click on the Maestro icon to start the Schrodinger software :-). But otherwise I set $SCHRODINGER manually to where the suite is installed through my .bashrc...

Hi, I manged to compile gnina 1.1 under WSL2 (Debian) without any errors (haven't tested it yet) but on Ubuntu 22.04 I now get: ``` `evehom  ~  whereis...

`sudo apt-get install build-essential git cmake wget libboost-all-dev libeigen3-dev libgoogle-glog-dev libprotobuf-dev protobuf-compiler libhdf5-dev libatlas-base-dev python3-dev librdkit-dev python3-numpy python3-pip python3-pytest [sudo] password for evehom: Reading package lists... Done Building dependency tree......

I can second to this, followed the installation procedure and PyTorch and RDKIT were missing among others... Debian Bookworm on WLS2

Hi, For the record: your program does not generate drugs, but potential drug-like ligands at best. In my vocabulary a drug is an approved substance. BW/Evert

Glad you're onboard with this. I see this terminology being misused all to often in compchem papers, where people claim to identify 'binders' or 'drugs' in silico without actually testing...

Hi, FYI, the job finished after almost exactly 10 h and 1263 batches. This is on a RTX5000 GPU, which has 3072 CUDA cores. 49 Structures were generated. At first...

Hi, I also have problems with the MMP13 example. The 'default' example runs fine but the MMP13 case stops somewhere halfway with the following error: ``` mode | affinity |...

`pip install . ` Should I run this just in the cloned repo, or what?