Diff of /analysis/docking_py27.py [000000] .. [607087]

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--- a
+++ b/analysis/docking_py27.py
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+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])