Package fmcs
source code
Actual implementation of the FMCS algorithm
This code should be used by importing rdkit.Chem.MCS
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__package__ = 'rdkit.Chem.fmcs' |
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atom_typers = {'any': <function atom_typer_any at 0x7fd7124cde... |
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bond_typers = {'any': <function bond_typer_any at 0x7fd7124a41... |
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compare_shortcuts = {'elements': ('elements', 'any'), 'topolog... |
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eleno = 52
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range_pat = re.compile(r'(\d+)-(\d*)')
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structure_format_functions = {'complete-sdf': <function make_c... |
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value_pat = re.compile(r'(\d+)')
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Imports:
Atom,
AtomSmartsNoAromaticity,
Bond,
CachingTargetsMatcher,
CangenNode,
Chem,
Default,
DirectedEdge,
EnumerationMolecule,
FragmentedTypedMolecule,
MATCH,
MCSResult,
OutgoingEdge,
SingleBestAtoms,
SingleBestAtomsCompleteRingsOnly,
SingleBestBonds,
SingleBestBondsCompleteRingsOnly,
Subgraph,
Timer,
TypedFragment,
TypedMolecule,
Uniquer,
VerboseCachingTargetsMatcher,
VerboseHeapOps,
all_subgraph_extensions,
assign_isotopes_from_class_tag,
atom_typer_any,
atom_typer_elements,
atom_typer_isotopes,
bond_typer_any,
bond_typer_bondtypes,
canon,
chain,
check_completeRingsOnly,
collections,
combinations,
compute_mcs,
convert_input_to_typed_molecules,
copy,
default_atom_typer,
default_bond_typer,
defaultdict,
enumerate_subgraphs,
find_duplicates,
find_extension_size,
find_extensions,
find_upper_fragment_size_limits,
fmcs,
fragmented_mol_to_enumeration_mols,
gen_primes,
generate_smarts,
get_canonical_bondtype_counts,
get_canonical_bondtypes,
get_closure_label,
get_counts,
get_initial_cangen_nodes,
get_isotopes,
get_selected_atom_classes,
get_specified_types,
get_typed_fragment,
get_typed_molecule,
heapify,
heappop,
heappush,
intersect_counts,
itertools,
main,
make_arbitrary_smarts,
make_canonical_smarts,
make_complete_sdf,
make_fragment_sdf,
make_fragment_smiles,
make_structure_format,
next,
nonempty_powerset,
parse_num_atoms,
parse_select,
parse_threshold,
parse_timeout,
powerset,
product,
prune_maximize_atoms,
prune_maximize_bonds,
range,
re,
remove_unknown_bondtypes,
rerank,
restore_isotopes,
save_atom_classes,
save_isotopes,
set_isotopes,
starting_from,
subgraph_to_fragment,
sys,
tiebreaker,
time,
weakref
atom_typers
- Value:
{'any': <function atom_typer_any at 0x7fd7124cded8>,
'elements': <function atom_typer_elements at 0x7fd7124a4050>,
'isotopes': <function atom_typer_isotopes at 0x7fd7124a40c8>}
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bond_typers
- Value:
{'any': <function bond_typer_any at 0x7fd7124a4140>,
'bondtypes': <function bond_typer_bondtypes at 0x7fd7124a41b8>}
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compare_shortcuts
- Value:
{'elements': ('elements', 'any'),
'topology': ('any', 'any'),
'types': ('elements', 'bondtypes')}
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structure_format_functions
- Value:
{'complete-sdf': <function make_complete_sdf at 0x7fd70ab4d050>,
'fragment-sdf': <function make_fragment_sdf at 0x7fd70ab4ef50>,
'fragment-smiles': <function make_fragment_smiles at 0x7fd70ab4ed70>}
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