Prep v0.6.0

MANIFEST.in

@@ -0,0 +1,7 @@
+include README.md
+include LICENSE
+include test/*
+include example/*
+include meeko/data/*
+include meeko/tmp/*
+include meeko/utils/*

README.md

@@ -1,7 +1,7 @@
 # Meeko: preparation of small molecules for AutoDock
 
 [![API stability](https://img.shields.io/badge/stable%20API-no-orange)](https://shields.io/)
-[![PyPI version fury.io](https://img.shields.io/badge/version-0.6.0--alpha.3-green.svg)](https://pypi.python.org/pypi/meeko/)
+[![PyPI version fury.io](https://img.shields.io/badge/version-0.6.0-green.svg)](https://pypi.python.org/pypi/meeko/)
 
 Meeko reads an RDKit molecule object and writes a PDBQT string (or file)
 for [AutoDock-Vina](https://github.com/ccsb-scripps/AutoDock-Vina)
@@ -293,7 +293,6 @@ naming scheme for atoms and residues, e.g., `HIE` or `HID`
 instead of `HIS`.
 
 ### 2. Prepare protein pdbqt
-Here, `wk.pdb` was written by waterkit.
 Here, `wk.pdb` was written by waterkit. The example below will center a gridbox of specified size on the given reactive residue.
 
 ```console

meeko/__init__.py

@@ -4,7 +4,7 @@
 # Meeko
 #
 
-__version__ = "0.6.0-alpha.3"
+__version__ = "0.6.0"
 
 try:
     import prody

meeko/analysis/fingerprint_interactions.py

@@ -7,7 +7,12 @@
 import os
 
 import numpy as np
-import pandas as pd
+try:
+    import pandas as pd
+    _got_pandas = True
+except ImportError as error:
+    _got_pandas = False
+    _pandas_import_error = error
 
 from .interactions import Hydrophobic, Reactive, Metal
 from .interactions import HBDonor, HBAcceptor, WaterDonor, WaterAcceptor
@@ -89,6 +94,10 @@ def to_dataframe(self, remove_common=False):
                 found between the molecules and the receptor
 
         """
+
+        if not _got_pandas:
+            raise _pandas_import_error
+
         count = 0
         resid_to_idx_encoder = {}
         columns = [[], []]

meeko/cli/mk_export.py

@@ -0,0 +1,159 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+#
+#
+
+import argparse
+import gzip
+import pathlib
+import sys
+import warnings
+import copy
+import numpy as np
+
+from rdkit import Chem
+
+from meeko import PDBQTMolecule
+from meeko import RDKitMolCreate
+from meeko import Polymer
+from meeko import export_pdb_updated_flexres
+from meeko.utils.utils import parse_begin_res
+
+
+def cmd_lineparser():
+    parser = argparse.ArgumentParser(
+        description='Export docked ligand to SDF, and receptor to PDB',
+    )
+    parser.add_argument(dest='docking_results_filename', nargs = "+",
+                        help='Docking output file(s), either PDBQT \
+                        file from Vina or DLG file from AD-GPU.')
+    parser.add_argument('-s', '--write_sdf', metavar='output_SDF_filename',
+                        help="defaults to input filename with suffix from --sufix")
+    parser.add_argument(
+        '-p',
+        '--write_pdb',
+        metavar='output_PDB_filename',
+        help="defaults to input filename with suffix from --suffix",
+    )
+    parser.add_argument("--suffix", default="_docked",
+                        help="suffix for output filesnames that are not explicitly set")
+    parser.add_argument('-j', '--read_json', metavar='input_JSON_filename',
+                        help="receptor written by mk_prepare_receptor -j/--write_json")
+    parser.add_argument('--all_dlg_poses', action='store_true',
+                        help="write all AutoDock-GPU poses, not just cluster leads.")
+    parser.add_argument('-k', '--keep_flexres_sdf', action='store_true',
+                        help="add flexres, if any, to SDF ouput")
+    parser.add_argument('-', '--',  dest='redirect_stdout', action='store_true',
+                        help="do not write SDF file, just print it to STDOUT")
+    return parser.parse_args()
+
+def main():
+    args = cmd_lineparser()
+
+    docking_results_filenames = args.docking_results_filename
+    write_sdf = args.write_sdf
+    write_pdb = args.write_pdb
+    read_json = args.read_json
+    suffix = args.suffix
+    all_dlg_poses = args.all_dlg_poses
+    keep_flexres_sdf = args.keep_flexres_sdf
+    redirect_stdout = args.redirect_stdout
+
+    if (
+        (write_sdf is not None or write_pdb is not None) and
+        len(docking_results_filenames) > 1
+    ):
+        msg = "With multiple input files, the output filenames are based on the"
+        msg += "input filename. The suffix can be controlled with option --suffix."
+        msg += "--write options are incompatible with multiple input files"
+        print("--write options incompatible with multiple input files", file=sys.stderr)
+        sys.exit(2)
+
+    if redirect_stdout and len(docking_results_filenames) > 1:
+        print("option -/-- incompatible with multiple input files", file=sys.stderr)
+        sys.exit(2)
+
+    if read_json is not None:
+        with open(read_json) as f:
+            json_string = f.read()
+        polymer = Polymer.from_json(json_string)
+    else:
+        polymer = None
+        if write_pdb is not None:
+            print("option -p (write pdb) requires -j (receptor receptor file)", file=sys.stderr)
+            sys.exit(2)
+
+
+    for filename in docking_results_filenames:
+        is_dlg = filename.endswith('.dlg') or filename.endswith(".dlg.gz")
+        if filename.endswith(".gz"):
+            with gzip.open(filename) as f:
+                string = f.read().decode()
+        else:
+            with open(filename) as f:
+                string = f.read()
+        mol_name = pathlib.Path(filename).with_suffix("").name
+        pdbqt_mol = PDBQTMolecule(
+            string,
+            name=mol_name,
+            is_dlg=is_dlg,
+            skip_typing=True,
+        )
+        only_cluster_leads = is_dlg and not all_dlg_poses
+        sdf_string, failures = RDKitMolCreate.write_sd_string(
+                pdbqt_mol,
+                only_cluster_leads=only_cluster_leads,
+                keep_flexres=keep_flexres_sdf,
+        )
+        for i in failures:
+            warnings.warn("molecule %d not converted to RDKit/SD File" % i)
+        if sdf_string == "": 
+            warnings.warn("sdf_string does not contain molecular data.")
+            if redirect_stdout or write_pdb: 
+                pass
+            else:
+                print("Output SDF will not be created because there is no pose data for ligand. \n"
+                        + "Maybe the input poses only contain flexible sidechains and \n"
+                        + "keep_flexres_sdf is set to False. \n"
+                        + "Use -k with mk_export.py to retain the flexres and write to output SDF File. ")
+                sys.exit(2)
+        if len(failures) == len(pdbqt_mol._atom_annotations["mol_index"]):
+            msg = "\nCould not convert to RDKit. Maybe meeko was not used for preparing\n"
+            msg += "the input PDBQT for docking, and the SMILES string is missing?\n"
+            msg += "Except for standard protein sidechains, all ligands and flexible residues\n"
+            msg += "require a REMARK SMILES line in the PDBQT, which is added automatically by meeko."
+            raise RuntimeError(msg)
+        if not redirect_stdout:
+            if write_sdf is None:
+                fn = pathlib.Path(filename).with_suffix("").name + f"{suffix}.sdf"
+            else:
+                fn = write_sdf
+            with open(fn, "w") as f:
+                f.write(sdf_string)
+        else:
+            print(sdf_string)
+
+        # write receptor with updated flexres
+        if read_json is not None:
+            pdb_string = ""
+            pose_id_to_iter = [pose.pose_id for pose in pdbqt_mol]
+            iter_pose = copy.deepcopy(pdbqt_mol)
+            for pose_id in pose_id_to_iter:
+                model_nr = pose_id + 1
+                iter_pose._positions = np.array([pdbqt_mol._positions[pose_id]])
+                iter_pose._pose_data['n_poses'] = 1  # Update the number of poses to reflect the reduction
+                iter_pose._current_pose = 0  # Reset to the first (and only) pose
+                pdb_string += "MODEL " + f"{model_nr:8}" + pathlib.os.linesep
+                pol_copy = copy.deepcopy(polymer)
+                pdb_string += export_pdb_updated_flexres(pol_copy, iter_pose)
+                pdb_string += "ENDMDL" + pathlib.os.linesep
+            if write_pdb is None:
+                fn = pathlib.Path(filename).with_suffix("").name + f"{suffix}.pdb"
+            else:
+                fn = write_pdb
+            with open(fn, "w") as f:
+                f.write(pdb_string)
+    return
+
+if __name__ == "__main__":
+    sys.exit(main())

scripts/mk_prepare_ligand.py → meeko/cli/mk_prepare_ligand.py

@@ -494,9 +494,7 @@ def get_suffixes(molsetups):
         else:
             return tuple("mk%d" % (i + 1) for i in range(len(molsetups)))
 
-
-if __name__ == "__main__":
-
+def main():
     args, config, backend, is_covalent = cmd_lineparser()
     input_molecule_filename = args.input_molecule_filename
 
@@ -656,3 +654,7 @@ def get_suffixes(molsetups):
     elif input_mol_with_failure > 0:
         print("Some molecules encountered errors!")
         sys.exit(4)  # partial failure
+    return
+
+if __name__ == '__main__':
+    sys.exit(main())