Added protein-RNA docking example 1A1T

tutorials/0.9.3/rna_docking/data/get_top_structures.py

@@ -0,0 +1,85 @@
+#!/usr/bin/env python3
+import os, re
+import argparse
+import pandas as pd
+from io import StringIO
+
+def parseResultsList(filepath:str) -> pd.DataFrame:
+    """Parse solutions.list file into pandas data frame"""
+
+    with open(filepath) as file:
+        filelines = file.readlines()
+
+    result = "".join(map(
+        lambda line: "\t".join(filter(
+            lambda x: x,
+            (
+                line.replace(
+                    pat[0],
+                    pat[0].replace(" ", "")
+                ) if (pat:=re.findall("\((.*?)\)", line)) else line
+            ).split(" ")
+        )),
+        filelines
+    ))
+
+    df = pd.read_csv(
+        StringIO(result),
+        sep="\t"
+    )
+
+    df["Coordinates"] = (
+        df["Coordinates"]
+        .apply(
+            lambda x: tuple(
+                float(el)
+                for el in x[1:-1].split(",")
+            )
+        )
+    )
+
+    return df.sort_values("Scoring", ascending=False)
+
+if __name__ =="__main__":
+
+    parser = argparse.ArgumentParser()
+    parser.add_argument("input_solutions_file")
+    parser.add_argument("-n", default=10)
+    args = parser.parse_args()
+
+    solutionsFilePath =  os.path.abspath(
+        args.input_solutions_file
+    )
+    parentPath = os.path.dirname(
+        solutionsFilePath
+    )
+    finalResultsPath = os.path.join(
+        parentPath,
+        "top_structures"
+    )
+    os.mkdir(finalResultsPath)
+
+    df = parseResultsList(solutionsFilePath).head(n=args.n).reset_index(drop=True)
+
+    top_structures = df.apply(
+        lambda row: os.path.join(
+            parentPath,
+            "swarm_%s" % row["Swarm"],
+            row["PDB"]
+        ),
+        axis=1
+    ).reset_index()
+
+    top_structures.apply(
+        lambda row: os.rename(
+            row[0],
+            os.path.join(
+                finalResultsPath,
+                "%s_%s" % (
+                    row["index"],
+                    os.path.basename(row[0])
+                )
+            )
+        ),
+        axis=1
+    )

tutorials/0.9.3/rna_docking/data/purge_prime_H.py

@@ -0,0 +1,74 @@
+#!/usr/bin/env python3
+import os
+import argparse
+from lightdock.pdbutil.PDBIO import read_atom_line
+
+def _format_atom_name(atom_name):
+    """Format ATOM name with correct padding"""
+    if len(atom_name) == 4:
+        return atom_name
+    else:
+        return " %s" % atom_name
+
+
+def write_atom_line(atom, output):
+    """Writes a PDB file format line to output."""
+    if atom.__class__.__name__ == "HetAtom":
+        atom_type = "HETATM"
+    else:
+        atom_type = "ATOM  "
+    line = "%6s%5d %-4s%-1s%3s%2s%4d%1s   %8.3f%8.3f%8.3f%6.2f%6.2f%12s\n" % (
+        atom_type,
+        atom.number,
+        _format_atom_name(atom.name),
+        atom.alternative,
+        atom.residue_name,
+        atom.chain_id,
+        atom.residue_number,
+        atom.residue_insertion,
+        atom.x,
+        atom.y,
+        atom.z,
+        atom.occupancy,
+        atom.b_factor,
+        atom.element,
+    )
+    output.write(line)
+
+def _add_RNA_tag(atom):
+    """Adds R tag to RNA residues"""
+    if not atom.residue_name.startswith("R"):
+        atom.residue_name = "R" + atom.residue_name
+
+    return atom
+
+def _remove_RNA_tag(atom):
+    """Removes R tag to RNA residues"""
+    if atom.residue_name.startswith("R"):
+        atom.residue_name = atom.residue_name[1:]
+
+    return atom
+
+
+if __name__ == "__main__":
+
+    parser = argparse.ArgumentParser()
+    parser.add_argument("input_pdb_file")
+    parser.add_argument("output_pdb_file")
+    args = parser.parse_args()
+
+    with open(args.input_pdb_file) as ih:
+        with open(args.output_pdb_file, 'w') as oh:
+
+            for line in ih:
+                line = line.rstrip(os.linesep)
+
+                if line.startswith("ATOM  "):
+                    atom = read_atom_line(line)
+
+                    if atom.name in ("HO'3", "HO'5"):
+                        continue
+
+                    write_atom_line(atom, oh)
+                else:
+                    oh.write(line + os.linesep)

tutorials/0.9.3/rna_docking/data/reduce_to_amber.py

@@ -0,0 +1,91 @@
+#!/usr/bin/env python3
+
+"""
+ATOM     23  H5'  DG B   1     -15.347  -3.940  -5.934  1.00  0.00           H   new
+ATOM     24 H5''  DG B   1     -15.852  -4.851  -7.094  1.00  0.00           H   new
+ATOM     25  H4'  DG B   1     -15.214  -3.222  -8.238  1.00  0.00           H   new
+ATOM     26  H3'  DG B   1     -13.483  -5.075  -8.732  1.00  0.00           H   new
+ATOM     27  H2'  DG B   1     -11.785  -4.224  -7.287  1.00  0.00           H   new
+ATOM     28 H2''  DG B   1     -11.314  -3.732  -8.690  1.00  0.00           H   new
+ATOM     29  H1'  DG B   1     -12.430  -1.717  -8.491  1.00  0.00           H   new
+ATOM     30  H8   DG B   1     -10.897  -3.080  -5.447  1.00  0.00           H   new
+ATOM     31  H1   DG B   1     -10.070   2.951  -6.160  1.00  0.00           H   new
+ATOM     32  H21  DG B   1     -12.087   2.806  -8.716  1.00  0.00           H   new
+ATOM     33  H22  DG B   1     -11.235   3.696  -7.879  1.00  0.00           H   new
+"""
+
+import os
+import argparse
+from lightdock.scoring.dna.data.amber import atoms_per_residue
+from lightdock.pdbutil.PDBIO import read_atom_line
+
+
+def _format_atom_name(atom_name):
+    """Format ATOM name with correct padding"""
+    if len(atom_name) == 4:
+        return atom_name
+    else:
+        return " %s" % atom_name
+
+
+def write_atom_line(atom, output):
+    """Writes a PDB file format line to output."""
+    if atom.__class__.__name__ == "HetAtom":
+        atom_type = "HETATM"
+    else:
+        atom_type = "ATOM  "
+    line = "%6s%5d %-4s%-1s%3s%2s%4d%1s   %8.3f%8.3f%8.3f%6.2f%6.2f%12s\n" % (
+        atom_type,
+        atom.number,
+        _format_atom_name(atom.name),
+        atom.alternative,
+        atom.residue_name,
+        atom.chain_id,
+        atom.residue_number,
+        atom.residue_insertion,
+        atom.x,
+        atom.y,
+        atom.z,
+        atom.occupancy,
+        atom.b_factor,
+        atom.element,
+    )
+    output.write(line)
+
+
+translation = {
+    "H5'": "H5'1",
+    "H5''": "H5'2",
+    "H2'": "H2'1", 
+    "H2''": "H2'2", 
+    "HO2'": "HO'2", # These ones were added by Lucas in November 2022
+    "HO3'": "HO'3", #
+    "HO5'": "HO'5"  #
+}
+
+
+if __name__ == "__main__":
+
+    parser = argparse.ArgumentParser()
+    parser.add_argument("input_pdb_file")
+    parser.add_argument("output_pdb_file")
+    args = parser.parse_args()
+
+    with open(args.input_pdb_file) as ih:
+        with open(args.output_pdb_file, 'w') as oh:
+            for line in ih:
+                line = line.rstrip(os.linesep)
+                if line.startswith("ATOM  "):
+                    atom = read_atom_line(line)
+                    if atom.residue_name not in atoms_per_residue:
+                        print(f"Not supported atom: {atom.residue_name}.{atom.name}")
+                    else:
+                        if atom.name not in atoms_per_residue[atom.residue_name] and atom.is_hydrogen():
+                            try:
+                                atom.name = translation[atom.name]
+                                write_atom_line(atom, oh)
+                            except KeyError:
+                                print(f"Atom not found in mapping: {atom.residue_name}.{atom.name}")
+                        else:
+                            write_atom_line(atom, oh)
+

tutorials/0.9.3/rna_docking/data/retag_rna.py

@@ -0,0 +1,77 @@
+#!/usr/bin/env python3
+import os
+import argparse
+from lightdock.pdbutil.PDBIO import read_atom_line
+
+def _format_atom_name(atom_name):
+    """Format ATOM name with correct padding"""
+    if len(atom_name) == 4:
+        return atom_name
+    else:
+        return " %s" % atom_name
+
+
+def write_atom_line(atom, output):
+    """Writes a PDB file format line to output."""
+    if atom.__class__.__name__ == "HetAtom":
+        atom_type = "HETATM"
+    else:
+        atom_type = "ATOM  "
+    line = "%6s%5d %-4s%-1s%3s%2s%4d%1s   %8.3f%8.3f%8.3f%6.2f%6.2f%12s\n" % (
+        atom_type,
+        atom.number,
+        _format_atom_name(atom.name),
+        atom.alternative,
+        atom.residue_name,
+        atom.chain_id,
+        atom.residue_number,
+        atom.residue_insertion,
+        atom.x,
+        atom.y,
+        atom.z,
+        atom.occupancy,
+        atom.b_factor,
+        atom.element,
+    )
+    output.write(line)
+
+def _add_RNA_tag(atom):
+    """Adds R tag to RNA residues"""
+    if not atom.residue_name.startswith("R"):
+        atom.residue_name = "R" + atom.residue_name
+
+    return atom
+
+def _remove_RNA_tag(atom):
+    """Removes R tag to RNA residues"""
+    if atom.residue_name.startswith("R"):
+        atom.residue_name = atom.residue_name[1:]
+
+    return atom
+
+
+if __name__ == "__main__":
+
+    parser = argparse.ArgumentParser()
+    parser.add_argument("input_pdb_file", help="Input pdb file")
+    parser.add_argument("output_pdb_file", help="Output pdb file")
+    parser.add_argument("-r", default=False, action=argparse.BooleanOptionalAction, help="Removes `R` tag instead")
+    args = parser.parse_args()
+
+    with open(args.input_pdb_file) as ih:
+        with open(args.output_pdb_file, 'w') as oh:
+
+            for line in ih:
+                line = line.rstrip(os.linesep)
+
+                if line.startswith("ATOM  "):
+                    atom = read_atom_line(line)
+
+                    if args.r:
+                        atom = _remove_RNA_tag(atom)
+                    else:
+                        atom = _add_RNA_tag(atom)
+
+                    write_atom_line(atom, oh)
+                else:
+                    oh.write(line + os.linesep)