| import os |
| import sys |
| import glob |
|
|
|
|
| def pdbs_to_pdbqts(pdb_dir, pdbqt_dir, dataset): |
| for file in glob.glob(os.path.join(pdb_dir, '*.pdb')): |
| name = os.path.splitext(os.path.basename(file))[0] |
| outfile = os.path.join(pdbqt_dir, name + '.pdbqt') |
| pdb_to_pdbqt(file, outfile, dataset) |
| print('Wrote converted file to {}'.format(outfile)) |
|
|
|
|
| def pdb_to_pdbqt(pdb_file, pdbqt_file, dataset): |
| if os.path.exists(pdbqt_file): |
| return pdbqt_file |
| if dataset == 'crossdocked': |
| os.system('prepare_receptor4.py -r {} -o {}'.format(pdb_file, pdbqt_file)) |
| elif dataset == 'bindingmoad': |
| os.system('prepare_receptor4.py -r {} -o {} -A checkhydrogens -e'.format(pdb_file, pdbqt_file)) |
| else: |
| raise NotImplementedError |
| return pdbqt_file |
|
|
|
|
| if __name__ == '__main__': |
| pdbs_to_pdbqts(sys.argv[1], sys.argv[2], sys.argv[3]) |
|
|
