biotite 1.0.1__cp312-cp312-win_amd64.whl → 1.2.0__cp312-cp312-win_amd64.whl

biotite/structure/info/ccd.py

@@ -4,23 +4,23 @@
 
 __name__ = "biotite.structure.info"
 __author__ = "Patrick Kunzmann"
-__all__ = ["get_ccd", "get_from_ccd"]
+__all__ = ["get_ccd", "set_ccd_path", "get_from_ccd"]
 
+import functools
+import importlib
+import inspect
+import pkgutil
 from pathlib import Path
 import numpy as np
 
-CCD_DIR = Path(__file__).parent / "ccd"
-INDEX_COLUMN_NAME = {
+_CCD_FILE = Path(__file__).parent / "components.bcif"
+_SPECIAL_ID_COLUMN_NAMES = {
     "chem_comp": "id",
-    "chem_comp_atom": "comp_id",
-    "chem_comp_bond": "comp_id",
 }
-
-_ccd_block = None
-# For each category this index gives the start and stop for each residue
-_residue_index = {}
+_DEFAULT_ID_COLUMN_NAME = "comp_id"
 
 
+@functools.cache
 def get_ccd():
     """
     Get the internal subset of the PDB
@@ -29,25 +29,68 @@ def get_ccd():
 
     Returns
     -------
-    ccd : BinaryCIFFile
+    ccd : BinaryCIFBlock
         The CCD.
+        It contains the categories `chem_comp`, `chem_comp_atom` and `chem_comp_bond`.
+
+    Warnings
+    --------
+
+    Consider the return value as read-only.
+    As other functions cache data from it, changing data may lead to undefined
+    behavior.
 
     References
     ----------
 
     .. footbibliography::
-
     """
     # Avoid circular import
     from biotite.structure.io.pdbx.bcif import BinaryCIFFile
 
-    global _ccd_block
-    if _ccd_block is None:
-        # Load CCD once and cache it for subsequent calls
-        _ccd_block = BinaryCIFFile.read(CCD_DIR / "components.bcif").block
-    return _ccd_block
+    try:
+        return BinaryCIFFile.read(_CCD_FILE).block
+    except FileNotFoundError:
+        raise RuntimeError(
+            "Internal CCD not found. Please run 'python -m biotite.setup_ccd'."
+        )
+
+
+def set_ccd_path(ccd_path):
+    """
+    Replace the internal *Chemical Component Dictionary* (CCD) with a custom one.
+
+    This function also clears the cache of functions depending on the CCD to ensure
+    that the new CCD is used.
+
+    Parameters
+    ----------
+    ccd_path : path-like
+        The path to the custom CCD in BinaryCIF format, prepared with the
+        ``setup_ccd.py`` module.
+
+    Notes
+    -----
+    This function is intended for advanced users who need to add information for
+    compounds, which are not part of the internal CCD.
+    The reason might be that an updated version already exists upstream or that
+    the user wants to add custom compounds to the CCD.
+    """
+    global _CCD_FILE
+    _CCD_FILE = Path(ccd_path)
+
+    # Clear caches in all functions in biotite.structure.info
+    info_modules = [
+        importlib.import_module(f"biotite.structure.info.{mod_name}")
+        for _, mod_name, _ in pkgutil.iter_modules([str(Path(__file__).parent)])
+    ]
+    for module in info_modules:
+        for _, function in inspect.getmembers(module, callable):
+            if hasattr(function, "cache_clear"):
+                function.cache_clear()
 
 
+@functools.cache
 def get_from_ccd(category_name, comp_id, column_name=None):
     """
     Get the rows for the given residue in the given category from the
@@ -67,38 +110,54 @@ def get_from_ccd(category_name, comp_id, column_name=None):
 
     Returns
     -------
-    value : ndarray or dict or None
-        The array of the given column or all columns as dictionary.
-        ``None`` if the `comp_id` is not found in the category.
+    slice : BinaryCIFCategory or BinaryCIFColumn
+        The category or column (if `column_name` is provided) containing only the rows
+        for the given residue.
+
+    Notes
+    -----
+    The returned values are cached for faster access in subsequent calls.
 
     References
     ----------
 
     .. footbibliography::
-
     """
-    global _residue_index
-    ccd = get_ccd()
-    category = ccd[category_name]
-    if category_name not in _residue_index:
-        _residue_index[category_name] = _index_residues(
-            category[INDEX_COLUMN_NAME[category_name]].as_array()
-        )
     try:
-        start, stop = _residue_index[category_name][comp_id]
+        start, stop = _residue_index(category_name)[comp_id]
     except KeyError:
         return None
 
+    category = get_ccd()[category_name]
     if column_name is None:
-        return {
-            col_name: category[col_name].as_array()[start:stop]
-            for col_name in category.keys()
-        }
+        return _filter_category(category, slice(start, stop))
     else:
-        return category[column_name].as_array()[start:stop]
+        return _filter_column(category[column_name], slice(start, stop))
 
 
-def _index_residues(id_column):
+@functools.cache
+def _residue_index(category_name):
+    """
+    Get the start and stop index for each component name in the given
+    CCD category.
+
+    Parameters
+    ----------
+    category_name : str
+        The category to determine start and stop indices for each component in.
+
+    Returns
+    -------
+    index : dict (str -> (int, int))
+        The index maps each present component name to the corresponding
+        start and exclusive stop index in `id_column`.
+    """
+    category = get_ccd()[category_name]
+    id_column_name = _SPECIAL_ID_COLUMN_NAMES.get(
+        category_name, _DEFAULT_ID_COLUMN_NAME
+    )
+    id_column = category[id_column_name].as_array()
+
     residue_starts = np.where(id_column[:-1] != id_column[1:])[0] + 1
     # The final start is the exclusive stop of last residue
     residue_starts = np.concatenate(([0], residue_starts, [len(id_column)]))
@@ -107,3 +166,35 @@ def _index_residues(id_column):
         comp_id = id_column[residue_starts[i]].item()
         index[comp_id] = (residue_starts[i], residue_starts[i + 1])
     return index
+
+
+def _filter_category(category, index):
+    """
+    Reduce the category to the values for the given index.∂
+    """
+    # Avoid circular import
+    from biotite.structure.io.pdbx.bcif import BinaryCIFCategory
+
+    return BinaryCIFCategory(
+        {key: _filter_column(column, index) for key, column in category.items()}
+    )
+
+
+def _filter_column(column, index):
+    """
+    Reduce the column to the values for the given index.
+    """
+    # Avoid circular import
+    from biotite.structure.io.pdbx.bcif import BinaryCIFColumn, BinaryCIFData
+    from biotite.structure.io.pdbx.component import MaskValue
+
+    data_array = column.data.array[index]
+    mask_array = column.mask.array[index] if column.mask is not None else None
+    return BinaryCIFColumn(
+        BinaryCIFData(data_array),
+        (
+            BinaryCIFData(mask_array)
+            if column.mask is not None and (mask_array != MaskValue.PRESENT).any()
+            else None
+        ),
+    )

biotite/structure/info/groups.py

@@ -6,14 +6,45 @@ __name__ = "biotite.structure.info"
 __author__ = "Tom David Müller, Patrick Kunzmann"
 __all__ = ["amino_acid_names", "nucleotide_names", "carbohydrate_names"]
 
-from pathlib import Path
-
-CCD_DIR = Path(__file__).parent / "ccd"
-
-
-group_lists = {}
-
-
+import functools
+import numpy as np
+from biotite.structure.info.ccd import get_ccd
+
+_AMINO_ACID_TYPES = [
+    "D-beta-peptide, C-gamma linking",
+    "D-gamma-peptide, C-delta linking",
+    "D-peptide COOH carboxy terminus",
+    "D-peptide NH3 amino terminus",
+    "D-peptide linking",
+    "L-beta-peptide, C-gamma linking",
+    "L-gamma-peptide, C-delta linking",
+    "L-peptide COOH carboxy terminus",
+    "L-peptide NH3 amino terminus",
+    "L-peptide linking",
+    "peptide linking",
+]
+_NUCLEOTIDE_TYPES = [
+    "DNA OH 3 prime terminus",
+    "DNA OH 5 prime terminus",
+    "DNA linking",
+    "L-DNA linking",
+    "L-RNA linking",
+    "RNA OH 3 prime terminus",
+    "RNA OH 5 prime terminus",
+    "RNA linking",
+]
+_CARBOHYDRATE_TYPES = [
+    "D-saccharide",
+    "D-saccharide, alpha linking",
+    "D-saccharide, beta linking",
+    "L-saccharide",
+    "L-saccharide, alpha linking",
+    "L-saccharide, beta linking",
+    "saccharide",
+]
+
+
+@functools.cache
 def amino_acid_names():
     """
     Get a tuple of amino acid three-letter codes according to the
@@ -30,11 +61,11 @@ def amino_acid_names():
     ----------
 
     .. footbibliography::
-
     """
-    return _get_group_members("amino_acids")
+    return _get_group_members(_AMINO_ACID_TYPES)
 
 
+@functools.cache
 def nucleotide_names():
     """
     Get a tuple of nucleotide three-letter codes according to the
@@ -51,11 +82,11 @@ def nucleotide_names():
     ----------
 
     .. footbibliography::
-
     """
-    return _get_group_members("nucleotides")
+    return _get_group_members(_NUCLEOTIDE_TYPES)
 
 
+@functools.cache
 def carbohydrate_names():
     """
     Get a tuple of carbohydrate three-letter codes according to the
@@ -72,14 +103,26 @@ def carbohydrate_names():
     ----------
 
     .. footbibliography::
+    """
+    return _get_group_members(_CARBOHYDRATE_TYPES)
+
 
+def _get_group_members(match_types):
     """
-    return _get_group_members("carbohydrates")
+    Identify component IDs that matches a given component *type* from the CCD.
 
+    Parameters
+    ----------
+    match_types : list of str
+        The component types to extract.
 
-def _get_group_members(group_name):
-    global group_lists
-    if group_name not in group_lists:
-        with open(CCD_DIR / f"{group_name}.txt", "r") as file:
-            group_lists[group_name] = tuple(file.read().split())
-    return group_lists[group_name]
+    Returns
+    -------
+    comp_ids : list of str
+        The extracted component IDs.
+    """
+    category = get_ccd()["chem_comp"]
+    comp_ids = category["id"].as_array()
+    types = category["type"].as_array()
+    # Ignore case
+    return comp_ids[np.isin(np.char.lower(types), np.char.lower(match_types))].tolist()

biotite/structure/info/masses.py

@@ -95,15 +95,11 @@ def mass(item, is_residue=None):
         if is_residue is None:
             result_mass = _atom_masses.get(item.upper())
             if result_mass is None:
-                result_mass = get_from_ccd(
-                    "chem_comp", item.upper(), "formula_weight"
-                ).item()
+                result_mass = _mass_for_residue(item)
         elif not is_residue:
             result_mass = _atom_masses.get(item.upper())
         else:
-            result_mass = get_from_ccd(
-                "chem_comp", item.upper(), "formula_weight"
-            ).item()
+            result_mass = _mass_for_residue(item)
 
     elif isinstance(item, Atom):
         result_mass = mass(item.element, is_residue=False)
@@ -116,3 +112,10 @@ def mass(item, is_residue=None):
     if result_mass is None:
         raise KeyError(f"{item} is not known")
     return result_mass
+
+
+def _mass_for_residue(res_name):
+    column = get_from_ccd("chem_comp", res_name.upper(), "formula_weight")
+    if column is None:
+        raise KeyError(f"Residue '{res_name}' is not known")
+    return column.as_item()

biotite/structure/info/misc.py

@@ -11,19 +11,13 @@ from biotite.structure.info.ccd import get_ccd, get_from_ccd
 
 def all_residues():
     """
-    Get a list of all residues/compound names in the
-    PDB chemical components dictionary.
+    Get a list of all residues/compound names in the PDB
+    *Chemical Component Dictionary* (CCD).
 
     Returns
     -------
     residues : list of str
-        A list of all available The up to 3-letter residue names.
-
-    Examples
-    --------
-
-    >>> print(all_residues()[1000 : 1010])
-    ['0V9', '0VA', '0VB', '0VC', '0VD', '0VE', '0VF', '0VG', '0VH', '0VI']
+        A list of all available residue names.
     """
     return get_ccd()["chem_comp"]["id"].as_array().tolist()
 
@@ -51,10 +45,10 @@ def full_name(res_name):
     >>> print(full_name("MAN"))
     alpha-D-mannopyranose
     """
-    array = get_from_ccd("chem_comp", res_name.upper(), "name")
-    if array is None:
+    column = get_from_ccd("chem_comp", res_name.upper(), "name")
+    if column is None:
         return None
-    return array.item()
+    return column.as_item()
 
 
 def link_type(res_name):
@@ -84,10 +78,10 @@ def link_type(res_name):
     >>> print(link_type("HOH"))
     NON-POLYMER
     """
-    array = get_from_ccd("chem_comp", res_name.upper(), "type")
-    if array is None:
+    column = get_from_ccd("chem_comp", res_name.upper(), "type")
+    if column is None:
         return None
-    return array.item()
+    return column.as_item()
 
 
 def one_letter_code(res_name):
@@ -107,7 +101,7 @@ def one_letter_code(res_name):
     -------
     one_letter_code : str or None
         The one-letter code.
-        None if the compound is not present in the CCD or if no
+        ``None`` if the compound is not present in the CCD or if no
         one-letter code is defined for this compound.
 
     Examples
@@ -133,12 +127,11 @@ def one_letter_code(res_name):
     alpha-D-mannopyranose
     >>> print(one_letter_code("MAN"))
     None
-
     """
-    array = get_from_ccd("chem_comp", res_name.upper(), "one_letter_code")
-    if array is None:
+    column = get_from_ccd("chem_comp", res_name.upper(), "one_letter_code")
+    if column is None:
         return None
-    item = array.item()
-    if item == "":
+    if column.mask is not None:
+        # Value is masked, i.e. inapplicable or missing
         return None
-    return item
+    return column.as_item()

biotite/structure/info/radii.py

@@ -26,37 +26,106 @@ _PROTOR_RADII = {
     ("S",  1, 0) : 1.77,
     ("S",  2, 0) : 1.77, # Not official, added for completeness (MET)
     ("S",  2, 1) : 1.77,
-    ("F",  1, 0) : 1.47, # Taken from _SINGLE_RADII
-    ("CL", 1, 0) : 1.75, # Taken from _SINGLE_RADII
-    ("BR", 1, 0) : 1.85, # Taken from _SINGLE_RADII
+    ("F",  1, 0) : 1.47, # Taken from _SINGLE_ATOM_VDW_RADII
+    ("CL", 1, 0) : 1.75, # Taken from _SINGLE_ATOM_VDW_RADII
+    ("BR", 1, 0) : 1.85, # Taken from _SINGLE_ATOM_VDW_RADII
     ("I",  1, 0) : 1.98, # Taken from _SINGLE_RADII
 }
 
-_SINGLE_RADII = {
-    "H":  1.20,
+_SINGLE_ATOM_VDW_RADII = {
+    # Main group
+    # Row 1 (Period 1)
+    "H":  1.10,
     "HE": 1.40,
 
+    # Row 2 (Period 2)
+    "LI": 1.81,
+    "BE": 1.53,
+    "B":  1.92,
     "C":  1.70,
     "N":  1.55,
     "O":  1.52,
     "F":  1.47,
     "NE": 1.54,
 
+    # Row 3 (Period 3)
+    "NA": 2.27,
+    "MG": 1.73,
+    "AL": 1.84,
     "SI": 2.10,
     "P":  1.80,
     "S":  1.80,
     "CL": 1.75,
     "AR": 1.88,
 
+    # Row 4 (Period 4)
+    "K":  2.75,
+    "CA": 2.31,
+    "GA": 1.87,
+    "GE": 2.11,
     "AS": 1.85,
     "SE": 1.90,
-    "BR": 1.85,
+    "BR": 1.83,
     "KR": 2.02,
 
+    # Row 5 (Period 5)
+    "RB": 3.03,
+    "SR": 2.49,
+    "IN": 1.93,
+    "SN": 2.17,
+    "SB": 2.06,
     "TE": 2.06,
     "I":  1.98,
     "XE": 2.16,
+
+    # Row 6 (Period 6)
+    "CS": 3.43,
+    "BA": 2.68,
+    "TL": 1.96,
+    "PB": 2.02,
+    "BI": 2.07,
+    "PO": 1.97,
+    "AT": 2.02,
+    "RN": 2.20,
+
+    # Row 7 (Period 7)
+    "FR": 3.48,
+    "RA": 2.83,
+
+    # Transition metals (relevant ones only)
+    # Row 1
+    "FE": 2.05,
+    "CU": 2.00,
+    "ZN": 2.10,
+    "MN": 2.05,
+    "CO": 2.00,
+    "NI": 2.00,
+
+    # Row 2
+    'MO': 2.10,
+    'RU': 2.05,
+
+    # Row 3
+    'W': 2.10,
+    'PT': 2.05,
+    'AU': 2.10,
 }
+"""
+Van der Waals radii for main group and transition elements.
+
+Main group:
+Source: https://pubs.acs.org/doi/10.1021/jp8111556, Table 12 (Mantina et al. 2009)
+
+Transition metals:
+Source: RDKit, 2024.9.4 Release
+https://github.com/rdkit/rdkit/blob/af6347963f25cfe8fe4db0638410b2f3a8e8bd89/Code/GraphMol/atomic_data.cpp#L51
+
+Where available, these values were cross-checked vs the CRC Handbook of
+Chemistry and Physics (105th edition) and verified that they are closely
+in line (barring very minor discrepancies, usually < 0.05 Å).
+We cannot use the CRC values directly as they are not permissively licensed.
+"""
+
 # fmt: on
 
 # A dictionary that caches radii for each residue
@@ -65,16 +134,15 @@ _protor_radii = {}
 
 def vdw_radius_protor(res_name, atom_name):
     """
-    Estimate the Van-der-Waals radius of an non-hydrogen atom,
+    Estimate the Van-der-Waals radius of a heavy atom,
     that includes the radius added by potential bonded hydrogen atoms.
     The respective radii are taken from the ProtOr dataset.
     :footcite:`Tsai1999`
 
     This is especially useful for macromolecular structures where no
     hydrogen atoms are resolved, e.g. crystal structures.
-    The valency of the non-hydrogen atom and the amount of normally
-    bonded hydrogen atoms is taken from the chemical compound dictionary
-    dataset.
+    The valency of the heavy atom and the amount of normally
+    bonded hydrogen atoms is taken from the *Chemical Component Dictionary*.
 
     Parameters
     ----------
@@ -86,12 +154,13 @@ def vdw_radius_protor(res_name, atom_name):
 
     Returns
     -------
-    The Van-der-Waals radius of the given atom.
-    If the radius cannot be estimated for the atom, `None` is returned.
+    radius : float
+        The Van-der-Waals radius of the given atom.
+        If the radius cannot be estimated for the atom, `None` is returned.
 
-    See also
+    See Also
     --------
-    vdw_radius_single
+    vdw_radius_single : *Van-der-Waals* radii for structures with annotated hydrogen atoms.
 
     References
     ----------
@@ -114,7 +183,7 @@ def vdw_radius_protor(res_name, atom_name):
         # Use cached radii for the residue, if already calculated
         if atom_name not in _protor_radii[res_name]:
             raise KeyError(
-                f"Residue '{res_name}' does not contain an atom named " f"'{atom_name}'"
+                f"Residue '{res_name}' does not contain an atom named '{atom_name}'"
             )
         return _protor_radii[res_name].get(atom_name)
     else:
@@ -166,8 +235,8 @@ def _calculate_protor_radii(res_name):
 
 def vdw_radius_single(element):
     """
-    Get the Van-der-Waals radius of an atom from the given element.
-    :footcite:`Bondi1964`
+    Get the *Van-der-Waals* radius of an atom from the given element.
+    :footcite:`Mantina2009`
 
     Parameters
     ----------
@@ -176,12 +245,13 @@ def vdw_radius_single(element):
 
     Returns
     -------
-    The Van-der-Waals radius of the atom.
-    If the radius is unknown for the element, `None` is returned.
+    radius : float
+        The Van-der-Waals radius of the atom.
+        If the radius is unknown for the element, `None` is returned.
 
-    See also
+    See Also
     --------
-    vdw_radius_protor
+    vdw_radius_protor : *Van-der-Waals* radii for structures without annotated hydrogen atoms.
 
     References
     ----------
@@ -194,4 +264,4 @@ def vdw_radius_single(element):
     >>> print(vdw_radius_single("C"))
     1.7
     """
-    return _SINGLE_RADII.get(element.upper())
+    return _SINGLE_ATOM_VDW_RADII.get(element.upper())

biotite/structure/info/standardize.py

@@ -121,16 +121,16 @@ def standardize_order(atoms):
         stop = starts[i + 1]
 
         res_name = atoms.res_name[start]
-        standard_atom_names = get_from_ccd("chem_comp_atom", res_name, "atom_id")
-        if standard_atom_names is None:
+        chem_comp_atom = get_from_ccd("chem_comp_atom", res_name, "atom_id")
+        if chem_comp_atom is None:
             # If the residue is not in the CCD, keep the current order
             warnings.warn(
-                f"Residue '{res_name}' is not in the CCD, "
-                f"keeping current atom order"
+                f"Residue '{res_name}' is not in the CCD, keeping current atom order"
             )
             reordered_indices[start:stop] = np.arange(start, stop)
             continue
 
+        standard_atom_names = chem_comp_atom.as_array()
         reordered_indices[start:stop] = (
             _reorder(atoms.atom_name[start:stop], standard_atom_names) + start
         )

biotite/structure/integrity.py

@@ -47,7 +47,7 @@ def check_atom_id_continuity(array):
     Returns
     -------
     discontinuity : ndarray, dtype=int
-        Contains the indices of atoms after a discontinuity
+        Contains the indices of atoms after a discontinuity.
     """
     ids = array.atom_id
     return _check_continuity(ids)
@@ -69,7 +69,7 @@ def check_res_id_continuity(array):
     Returns
     -------
     discontinuity : ndarray, dtype=int
-        Contains the indices of atoms after a discontinuity
+        Contains the indices of atoms after a discontinuity.
     """
     ids = array.res_id
     return _check_continuity(ids)
@@ -96,10 +96,8 @@ def check_linear_continuity(array, min_len=1.2, max_len=1.8):
 
     See Also
     --------
-    biotite.structure.filter.filter_linear_bond_continuity :
-        A function to filter for atoms preserving the continuity (used here).
-    biotite.structure.bonds.BondList :
-        A class that doesn't depend on the atoms' order to identify bonds.
+    filter_linear_bond_continuity : A function to filter for atoms preserving the continuity (used here).
+    BondList : A class that doesn't depend on the atoms' order to identify bonds.
     """
     con_mask = filter_linear_bond_continuity(array, min_len, max_len)
     # The continuity mask `con_mask` points to atoms for which the next atom is continuous.