Pavel

Update SMARTS for HBAcceptor and Ligand, fix issue #68

2

I changed patterns for H-acceptor and Ligand as I suggested in https://github.com/chemosim-lab/ProLIF/issues/68 We may discuss them to make the final version

Reproducible output

1

Implement random seed to make results reproducible

Mismatching pattern due to RDKit aromaticity model

1

I started to play with different filters and found that many compounds were rejected by some of them and started to investigate the cases. One example is Filter82_pyridinium rule (`[c,n]1[c,n][c,n][c,n][c,n]n(C)1`)...

This will help to avoid the issue with missing Hs in input template mol, which are stripped during Chem.MolFromSmiles operation. so a user will be able to construct a molecules...

When run `screen_db -d 1.dat -o output.txt -q model.xyz` it returns an error ```bash Traceback (most recent call last): File "/home/pavel/anaconda3/envs/rdkit-2103/bin/screen_db", line 33, in sys.exit(load_entry_point('psearch', 'console_scripts', 'screen_db')()) File "/home/pavel/python/psearch/psearch/screen_db.py", line...

gen_db does not have -o argument, it should be replaced with -d argument in README