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.gitignore
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# archives
PDBbind18/*.tar.gz
*.tar.gz
*.zip
*.pickle
# logs
logs/
nohup*.out
# PDBbind
PDBbind18/refined
PDBbind18/other
# large files
crossdocking/cd-downsampled/analysis/allscores.csv
crossdocking/cd-downsampled/analysis/_csv/allscores.csv
# PyTorch
*.pt
# docking
docking/refined*
docking/other*
# crossdocking
crossdocking/crossdocked/flexcd
crossdocking/crossdocked/tests/docking-*
crossdocking/cd-downsampled/carlos_cd
crossdocking/cd-downsampled/wierbowski_cd
crossdocking/rigid/wierbowski_cd
crossdocking/rigid/carlos_cd
# optimisation
optimisation/refined*
optimisation/other*
# datasets
datasets/flexdock/refined
datasets/flexdock/other
refined-*.tar.gz
other-*.tar.gz
disco/
**/clustering/pdbs/
# gnina
mltraining/clustering/rows
mltraining/clustering/rows-wat
mltraining/gninatypes/????
# probis
*.rota.pdb
# training
*reduced*.types
completelig
completerec
*.molcache2
*prototxt
*solverstate
*caffemodel
*finaltest
*finaltrain
*_train.pdf
*_test.pdf
*auc.test
*auc.train
mltraining/*/*.?.out
# optimization datasets
mloptimisation/optdir/minimized
# python
__pycache__
.ipynb_checkpoints
# containers
*.sif
# HPC
slurm/
# editors
.vscode
# macOS
.DS_Store
# Software
probis
.pdf
.snakemake