Evert-Homan

No module named 'ccdc'

4

I believe I successfully installed the normal (not Full) DockStream package as per your instructions on the github site, and then tried to run the unit test, but this fails...

jsoncpp error

7

### Issue summary Hi, following the installation instructions for Ubuntu 22.04 I successfully compiled OpenBabel3 and then tried to do the same for Gnina, but at the cmake .. step...

dbOutWriter error during basic install

2

Hi, I am trying to compile this under Debian running on WSL2. OpenBabel 3 appears to be correctly recognized yet I seem to get these OpenBabel-related errors: `error: expected primary-expression...

Question: how to use chemprop-RDKit models?

1

Hi, I suppose these errors are related to flags which I set when training the chemprop models: `chemprop_predict --test_path "$(python -c 'import synthemol; print(str(synthemol.constants.BUILDING_BLOCKS_PATH))')" --preds_path models/chemprop/building_blocks.csv --checkpoint_dir ~/Data/CompChem/Python/chemprop_v1/Models/MTH1_pIC50/MTH1_pIC50_cv10 Loading training...

# of batches

10

Hi, I started a job on a small druggable protein using the -n 50 option. How many batches will be generated? The job has been running for 4 h and...

Can Dockey use Uni-Dock?

1

Hi, I successfully compiled Uni-Dock (https://github.com/dptech-corp/Uni-Dock) into an executable on Ubuntu. It seems to be very fast as it uses GPU for docking. Would it be possible to call Uni-Dock...

Hi, The default APBS Electrostatics and Lighting Settings plugins are showing and working, but the Legacy Plugin menu entry is empty. If I install a new plugin via the plugin...

How to reliably compile on Linux Mint 22?

3

So far I have never succeeded to succesfully compile PyMol on any system. Here I tried it again on Linux Mint 22, following the description here: https://pymolwiki.org/index.php/Linux_Install. There are some...

Python error when trying to prepare receptor

2

Hi, I am trying to use the DockingPie plugin with open-source Py MOL version 3.1.0, installed via a conda environment. When trying to prepare a receptor for Vina I get...

Please advise on this error. Thank you /Evert ``` chemprop_train --data_path my_data.csv --dataset_type regression --smiles_columns smiles --target_columns pIC50 --save_dir chemprop/ Failed to find the pandas get_adjustment() function to patch Failed...