aldepyde 0.0.0a2__py3-none-any.whl → 0.0.0a33__py3-none-any.whl

aldepyde/biomolecule/_pdb.py

@@ -0,0 +1,455 @@
+# Submodule for reading, writing, and fetching PDB/mmcif files
+from aldepyde.configurable import Configurable
+from aldepyde.data import RemoteFileHandler
+from ._AtomFactory import *
+from ._Atom import Atom
+from aldepyde import cache
+from enum import Enum
+import urllib.request
+import requests
+import gzip
+from io import BytesIO
+import os
+from pathlib import Path
+
+__all__ = ['PDB']
+
+
+#TODO Basically rewrite this whole thing
+class PDB(Configurable):
+    class Mode(Enum):
+        AUTO = 0
+        PDB = 1
+        CIF = 2
+
+    def __init__(self):
+        self._current = BytesIO()
+        self._mode = self.Mode.AUTO
+
+
+    def SetCurrent(self, stream: BytesIO) -> None:
+        self._current = stream
+
+    def Get(self) -> BytesIO:
+        return self._current
+
+    def ToString(self) -> str:
+        return self._current.read().decode()
+
+    def clear(self) -> 'PDB':
+        return self.Clear()
+
+    def Clear(self) -> 'PDB':
+        self._current = BytesIO()
+        return self
+
+    def auto(self):
+        self._mode = self.Mode.AUTO
+
+    def pdb(self):
+        self._mode = self.Mode.PDB
+
+    def cif(self):
+        self._mode = self.Mode.CIF
+
+
+    def UpdateSettings(self):
+        pass
+
+    # Enabling bad behavior
+    def fetch(self, code: str, extension: str="mmCIF") -> 'PDB':
+        return self.Fetch(code, extension=extension)
+
+    # Fetches a file directly from the PDB
+    def Fetch(self, code: str, extension: str="mmCIF") -> 'PDB':
+        code = code.lower().strip()
+        if "pdb" in extension.lower():
+            filepath = f"pdb/{code[1:3]}/pdb{code}.ent.gz"
+            name = f"pdb{code}.ent.gz"
+        else:
+            filepath = f"mmCIF/{code[1:3]}/{code}.cif.gz"
+            name = f"{code}.cif.gz"
+        fetch_url = f"https://files.rcsb.org/pub/pdb/data/structures/divided/{filepath}"
+        # stream = cache.grab_url(fetch_url, name)
+        stream = RemoteFileHandler.fetch_file_from_pdb(fetch_url, name) # TODO Why is this only a tar file on first download?
+        if RemoteFileHandler.is_gzip(stream):
+            stream = RemoteFileHandler.unpack_tar_gz_bio(stream)
+        # print(stream.getvalue())
+        self.SetCurrent(stream)
+        return self
+
+    def Load(self, file: str) -> 'PDB':
+        if file.endswith(".gz"):
+            with gzip.open(file, "r") as gz:
+                stream = BytesIO(gz.read())
+        else:
+            with open(file, "rb") as fp:
+                stream = BytesIO()
+                stream.write(fp.read())
+        self.SetCurrent(stream)
+        return self
+
+
+    #Currently only works for PDB files
+    # Fetches a file from the PDB or cache and saves it to a location
+    def SaveFetch(self, code: str, path: str, extension: str="mmCIF") -> bool:
+        stream = self.Fetch(code, extension, save=False).Get()
+        try:
+            with open(path, "wb") as fp:
+                fp.write(stream.read())
+        except:
+            return False
+
+    def Construct(self, data: str|None = None):
+        if os.path.exists(data):
+            pass
+
+
+
+    # TODO Everything below here :)
+
+
+    # This function does too much.
+    def Read(self, file: str|BytesIO):
+        # Whatever we have, convert it to a list of string-lines
+        if isinstance(file, str) and len(file) == 4: # We have a code
+            lines = self.Fetch(file, extension='pdb', as_string=True).split('\n')
+        elif isinstance(file, str): # We have a stringline
+            pass
+        elif isinstance(file, str) and os.path.exists(file): # Path to a file
+            # Get file type
+            # Read accordingly
+            pass
+        elif isinstance(file, BytesIO): # File stream
+            pass
+        else:
+            raise ValueError("Data to read must be a PDB 4-letter code, a file as a string, a path to a file,"
+                             "or a fetched file.")
+        for line in lines:
+            if line[0:6] == "ATOM  " or line[0:6] == "HETATM":
+                print(line)
+                atom = self._parse_atom_pdb(line)
+                print(atom)
+        # print(lines)
+
+    def ParsePDB(self, lines):
+        for line in lines:
+            if line[0:6] == "ATOM  " or line[0:6] == "HETATM":
+                print(line)
+                atom = self._parse_atom_pdb(line)
+                print(atom)
+
+    def ParseCIF(self):
+        pass
+
+    # I guess people may want this?
+    def ParseXML(self):
+        pass
+
+    def _prepare_file(self, file: str|BytesIO) -> list:
+        if isinstance(file, str):
+            file = file.strip()
+        if isinstance(file, str) and len(file) == 4: # Try reading as a pdb code
+            lines = self.Fetch(file, extension='pdb', as_string=True).split('\n')
+        elif isinstance(file, str) and os.path.exists(file): # Path to a file
+            lines = self.Load(file).split('\n')
+        elif isinstance(file, str): # We have a stringline
+            lines = file.split('\n')
+        elif isinstance(file, BytesIO): # File stream
+            lines = file.read().decode().split('\n')
+        else:
+            raise ValueError("Unable to process file.")
+        return lines
+
+    def _parse_atom_cif(self, line: str) -> Atom:
+        pass
+
+    def _parse_atom_pdb(self, line: str) -> Atom:
+        record_name = line[0:6]
+        serial = line[6:11]
+        name = line[12:16]
+        altLoc = line[16]
+        resName = line[17:20]
+        chainID = line[21]
+        resSeq = line[22:26]
+        iCode = line[26]
+        x = line[30:38]
+        y = line[38:46]
+        z = line[46:54]
+        occupancy = line[54:60]
+        tempFactor = line[60:66]
+        element = line[76:78]
+        charge = line[78:80]
+        return AtomFactory.EnforcedAtom(
+            record_name=record_name,
+            serial=serial,
+            name=name,
+            altLoc=altLoc,
+            resName=resName,
+            chainID=chainID,
+            resSeq=resSeq,
+            iCode=iCode,
+            x=x,
+            y=y,
+            z=z,
+            occupancy=occupancy,
+            tempFactor=tempFactor,
+            element=element,
+            charge=charge
+        )
+
+    # Surprisingly hard to design this because of how irregular PDB files are
+    # @classmethod
+    # def DetectFiletype(cls, file: str|BytesIO, trust_extension: bool = True) -> list:
+    #     if isinstance(file, str) and os.path.exists(file):
+    #         if trust_extension and len(Path(file).suffixes) != 0:
+    #             return Path(file).suffixes
+    #     extensions = []
+    #     lines = cls._prepare_file(file)
+    #
+
+
+    # @classmethod
+    # def IsPDB(cls, file: str|BytesIO):
+    #     pass
+        # Extrapolate file type
+        # Go line by line
+        # Grab symmetry information
+        # Parse atom information Organize residues
+
+
+        # urllib.request.urlretrieve(fetch_url, name)
+        # response = requests.get(fetch_url)
+        # response.raise_for_status()
+        # with gzip.GzipFile(fileobj=BytesIO(response.content)) as gz:
+        #     with TextIOWrapper(gz) as fp:
+        #         for line in fp.readlines():
+        #             print(line.strip())
+        #             break
+
+        # print("Fetching ", prot)
+        # import urllib.request
+        # url = r'https://files.rcsb.org/download/' + prot.strip() + '.pdb'
+        # try:
+        #     with urllib.request.urlopen(url) as f:
+        #         self.biomolecule.SetFetch(f.read().decode('utf-8'))
+        #         self._Parse(hold_pdb)
+        #         return True
+        # except urllib.error.URLError:
+        #     sys.stderr.write("The requested pdb code could not be retrieved or does not exist\n")
+        #     if crash:
+        #         exit()
+        #     return False
+
+    # def Fetch(self, code: str, extension: str="pdb"):
+    #
+    #     fetch_url = r"https://files.rcsb.org/pub/pdb/data/structures/divided/pdb/b8/"
+    #
+    #     url = r"https://www.rcsb.org/fasta/entry/" + prot.strip().upper() + r"/display"
+    #     try:
+    #         with urllib.request.urlopen(url) as f:
+    #             return f.read().decode('utf-8')
+    #     except urllib.error.URLError:
+    #         sys.stderr.write("The requested pdb code could not be retrieved or does not exist\n")
+    #         return False
+
+
+# class PDB:
+#     def __init__(self):
+#         self.biomolecule = biomolecule()
+#         # print(apalib.j_data.GetJson())
+#
+#     def Current(self):
+#         return self.biomolecule
+#
+#     def FetchFASTA(self, prot):
+#         import urllib.request
+#         url = r"https://www.rcsb.org/fasta/entry/" + prot.strip().upper() + r"/display"
+#         try:
+#             with urllib.request.urlopen(url) as f:
+#                 return f.read().decode('utf-8')
+#         except urllib.error.URLError:
+#             sys.stderr.write("The requested pdb code could not be retrieved or does not exist\n")
+#             return False
+#
+#     # def FetchAsFile(self, prot):
+#     #     import urllib.request
+#     #     url = r'https://files.rcsb.org/download/' + prot.strip() + '.pdb'
+#     #     try:
+#     #         with urllib.request.urlopen(url) as f:
+#
+#     #Enabling bad behavior
+#     def fetch(self, prot, crash=True, hold_pdb=False):
+#         return self.Fetch(prot, crash, hold_pdb)
+#     def Fetch(self, prot, crash = True, hold_pdb=False):
+#         # print("Fetching ", prot)
+#         import urllib.request
+#         url = r'https://files.rcsb.org/download/' + prot.strip() + '.pdb'
+#         try:
+#             with urllib.request.urlopen(url) as f:
+#                 self.biomolecule.SetFetch(f.read().decode('utf-8'))
+#                 self._Parse(hold_pdb)
+#                 return True
+#         except urllib.error.URLError:
+#             sys.stderr.write("The requested pdb code could not be retrieved or does not exist\n")
+#             if crash:
+#                 exit()
+#             return False
+#
+#     def Read(self, path, hold_pdb=False):
+#         with open(path, 'r') as fp:
+#             self.biomolecule.SetFetch(fp.read())
+#             self._Parse(hold_pdb)
+#
+#     # Wrapper for the ParsePDB file to allow functionality with a fetched protein
+#     def _Parse(self, hold_pdb=False):
+#         try:
+#             if self.biomolecule.GetFetch() is None:
+#                 raise apaExcept.NoFetchError
+#             return self._ParsePDB(self.biomolecule.GetFetch(), hold_pdb)
+#             # return self._ParsePDB(self.container.GetFetch().splitlines())
+#         except apaExcept.NoFetchError as e:
+#             sys.stderr.write(e.message)
+#
+#
+#     #PDB standard described here: https://www.wwpdb.org/documentation/file-format-content/format33/v3.3.html
+#     def _ParsePDB(self, raw_pdb, hold_pdb=False):
+#         self.biomolecule.ClearAll()
+#         remark350 = ""
+#         if hold_pdb:
+#             self.biomolecule.SetFetch(raw_pdb)
+#         for line in raw_pdb.splitlines():
+#             # print(line)
+#             if line[0:6] == 'ATOM  ' or line[0:6] == 'HETATM':
+#                 self._ExtractAtomAndResidue(line)
+#             if line.find("REMARK 350") != -1:
+#                 remark350 += line + "\n"
+#
+#         symmetry_groups = self._ParseRemark350(remark350)
+#         self.biomolecule._AddSymmetry(symmetry_groups)
+#         self.biomolecule._PostParseEvaluations()
+#     def _ParseRemark350(self, remark350):
+#         lines = remark350.splitlines()
+#         lines.append("END")
+#         symFlag = False
+#         biomolecules = []
+#         for line in lines:
+#             if 'REMARK 350 APPLY' in line and ":" in line and symFlag is False:
+#                 symFlag = True
+#                 symLines = []
+#                 chains = line[line.find(":")+1:].replace(",", " ").split()
+#             elif 'REMARK 350 APPLY' in line and ":" in line and symFlag is True:
+#                 chains += line[line.find(":")+1:].replace(",", " ").split() #This feels dangerous
+#             elif 'AND CHAINS:' in line and symFlag is True:
+#                 chains += line[line.find(":") + 1:].replace(",", " ").split() #This also feels dangerous
+#             elif 'BIOMT' in line and symFlag:
+#                 BIOMT = line[13:19].strip()
+#                 id = line[19:23].strip()
+#                 x = line[23:33].strip()
+#                 y = line[33:43].strip()
+#                 z = line[43:53].strip()
+#                 m = line[53:].strip()
+#                 symLines.append([BIOMT, int(id), float(x), float(y), float(z) ,float(m)])
+#             elif symFlag:
+#                 symFlag = False
+#                 biomolecule = {}
+#                 biomolecule['chains'] = chains
+#                 for sl in symLines:
+#                     if sl[1] not in biomolecule.keys():
+#                         biomolecule[sl[1]] = []
+#                     biomolecule[sl[1]].append([sl[0]] + sl[2:])
+#                 biomolecules.append(biomolecule)
+#             #I hate PDB file format
+#         for i in range(len(biomolecules)):
+#             biomolecule = biomolecules[i]
+#             for key in biomolecule.keys():
+#                 biomolecule[key].sort(key=lambda x:x[0])
+#                 for i in range(len(biomolecule[key])):
+#                     if key == "chains":
+#                         continue
+#                     biomolecule[key][i].pop(0)
+#         return biomolecules
+#
+#     def _ExtractAtomAndResidue(self, line):
+#         serial = line[6:11].strip()
+#         name = line[12:16].strip()
+#         altLoc = line[16].strip()
+#         resName = line[17:20].strip()
+#         chainID = line[21].strip()
+#         resSeq = line[22:26].strip()
+#         iCode = line[26].strip()
+#         x = line[30:38].strip()
+#         y = line[38:46].strip()
+#         z = line[46:54].strip()
+#         occupancy = line[54:60].strip()
+#         tempFactor = line[60:66].strip()
+#         element = line[76:78].strip()
+#         charge = line[78:80].strip()
+#         atom = Atom.Atom(serial=serial, name=name, altLoc=altLoc, resName=resName, chainID=chainID, resSeq=resSeq,
+#                          iCode=iCode, x=float(x), y=float(y), z=float(z), occupancy=occupancy, tempFactor=tempFactor, element=element,
+#                          charge=charge)
+#         if "HETATM" in line:
+#             resType = "HETATM"
+#         else:
+#             resType = self.DetermineResType(resName)
+#         residue = self.biomolecule.AddResidue(resType, resSeq, resName, chainID)
+#         residue.InsertAtom(atom)
+#
+#     def DetermineResType(self, res_code):
+#         if data.ValidateRNA(res_code):
+#             return 'RNA'
+#         elif data.ValidateDNA(res_code):
+#             return 'DNA'
+#         elif data.ValidateAA(res_code):
+#             return "AA"
+#         else:
+#             return "HETATM"
+#
+#     #Remove all of the waters from the current fetch. Probably make this more general for any HETATM group. Make a wrapper?
+#     def RemoveWater(self):
+#         h_chains = self.biomolecule.GetHETATMChains()
+#         for chain in h_chains.keys():
+#             h_chains[chain] = {key: value for (key, value) in h_chains[chain].items() if value.GetResName().upper() != 'HOH'}
+#
+#     # def Validate(self, **kwargs):
+#     #     for key in kwargs:
+#     #         if key != 'pdb' or (key == 'pdb' and not isinstance(kwargs['pdb'], str)):
+#     #             raise apalib.apalibExceptions.BadKwarg('pdb=<pdb_to_validate>')
+#
+#     #Write contents to a PDB file
+#
+#     def AddChain(self, collection, name=None):
+#         if name is None:
+#             chains = list(self.biomolecule.Chains.keys())
+#             for i in range(26):
+#                 if chr(ord('z') - i) not in chains:
+#                     name = chr(ord('z') - i)
+#                     break
+#         else:
+#             if len(name) > 1 or not name.isalnum():
+#                 raise BadNameException("A chain must be a single-character alphanumeric input")
+#         #Rechain all of the atoms and residues with new name
+#         for residue in collection:
+#             residue.SetChainID(name)
+#             for atom in residue.GetAtoms():
+#                 atom.SetChainID(name)
+#         self.biomolecule.AddChain(name)
+#         self.biomolecule.Chains[name] = collection
+#
+#     def WritePDB(self, fp):
+#         s = sorted(self.biomolecule.DumpResidues(), key=lambda x: x.seqNum)
+#         with open(fp, "w") as f:
+#             for res in s:
+#                 f.write(res.WriteForPDB())
+#
+#     #Write contents to FASTA
+#     def ToFASTA(self):
+#         ls = self.biomolecule.AsList(ordered=True)
+#         retStr = ""
+#         for r in ls:
+#             if data.ValidateAA(r.resName):
+#                 name = data.Map("Amino Acids", r.resName)
+#                 retStr += data.GetJson()["Amino Acids"][name]["1code"]
+#             elif r.resName.upper() != "HOH":
+#                 retStr += "X"
+#         return retStr

aldepyde/biomolecule/_rna.py

@@ -0,0 +1,6 @@
+from aldepyde.biomolecule.Residue import Residue
+
+__all__ = ['rna']
+
+class rna(Residue):
+    pass

aldepyde/biomolecule/utils.py

@@ -0,0 +1,60 @@
+from ._dna import dna
+from ._rna import rna
+from ._amino_acid import amino_acid
+from .Residue import Residue
+
+# These three could probably be condensed
+def CheckDNA(self, value: str, *args) -> bool:
+    if args == ():
+        args = self._dna_map[1]
+    map = self.load_values(*args, store_as=None)
+    if value in map['dna'].keys():
+        return True
+    return False
+
+
+def CheckRNA(self, value: str, *args) -> bool:
+    if args == ():
+        args = self._map[1]
+    map = self.load_values(*args, store_as=None)
+    if value in map['dna'].keys():
+        return True
+    return False
+
+
+def CheckAA(self, value: str, *args) -> bool:
+    if args == ():
+        args = self._map[1]
+    map = self.load_values(*args, store_as=None)
+    if value in map['dna'].keys():
+        return True
+    return False
+
+
+def CheckResidue(self, value: str, *args) -> bool:
+    if args == ():
+        args = self._map[1]
+    if self.CheckAA(value, *args):
+        return True
+    if self.CheckDNA(value, *args):
+        return True
+    if self.CheckRNA(value, *args):
+        return True
+    return False
+
+
+# This method determines if something is DNA, RNA, or an amino acid.
+# Don't be cheeky with this. If you aren't following the IUPAC naming schemes,
+# you're gonna have a bad time.
+#
+# RNA has exclusively 1-letter codes: A, C, T, G, etc.
+# DNA has exclusively 2-letter codes: DA, DC, DT, DG, etc.
+# Amino acids have exclusively 3-letter codes
+def ExtrapolateResidueType(self, value: str) -> object:
+    if self.CheckRNA(value):
+        return rna
+    if self.CheckDNA(value):
+        return dna
+    if self.CheckAA(value):
+        return amino_acid
+    return Residue

aldepyde/cache/__init__.py

@@ -0,0 +1,2 @@
+# from ._cache import _cache_handler
+from .cachemanager import CacheManager