biotite 0.40.0__cp310-cp310-win_amd64.whl → 0.41.0__cp310-cp310-win_amd64.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
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- biotite/__init__.py +1 -1
- biotite/database/pubchem/download.py +23 -23
- biotite/database/pubchem/query.py +7 -7
- biotite/file.py +17 -9
- biotite/sequence/align/banded.c +119 -119
- biotite/sequence/align/banded.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/cigar.py +60 -15
- biotite/sequence/align/kmeralphabet.c +119 -119
- biotite/sequence/align/kmeralphabet.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/kmersimilarity.c +119 -119
- biotite/sequence/align/kmersimilarity.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/kmertable.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/kmertable.cpp +119 -119
- biotite/sequence/align/localgapped.c +119 -119
- biotite/sequence/align/localgapped.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/localungapped.c +119 -119
- biotite/sequence/align/localungapped.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/multiple.c +119 -119
- biotite/sequence/align/multiple.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/pairwise.c +119 -119
- biotite/sequence/align/pairwise.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/permutation.c +119 -119
- biotite/sequence/align/permutation.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/selector.c +119 -119
- biotite/sequence/align/selector.cp310-win_amd64.pyd +0 -0
- biotite/sequence/align/tracetable.c +119 -119
- biotite/sequence/align/tracetable.cp310-win_amd64.pyd +0 -0
- biotite/sequence/annotation.py +2 -2
- biotite/sequence/codec.c +119 -119
- biotite/sequence/codec.cp310-win_amd64.pyd +0 -0
- biotite/sequence/io/fasta/convert.py +27 -24
- biotite/sequence/phylo/nj.c +119 -119
- biotite/sequence/phylo/nj.cp310-win_amd64.pyd +0 -0
- biotite/sequence/phylo/tree.c +119 -119
- biotite/sequence/phylo/tree.cp310-win_amd64.pyd +0 -0
- biotite/sequence/phylo/upgma.c +119 -119
- biotite/sequence/phylo/upgma.cp310-win_amd64.pyd +0 -0
- biotite/structure/__init__.py +2 -0
- biotite/structure/bonds.c +1124 -915
- biotite/structure/bonds.cp310-win_amd64.pyd +0 -0
- biotite/structure/celllist.c +119 -119
- biotite/structure/celllist.cp310-win_amd64.pyd +0 -0
- biotite/structure/charges.c +119 -119
- biotite/structure/charges.cp310-win_amd64.pyd +0 -0
- biotite/structure/dotbracket.py +2 -0
- biotite/structure/info/atoms.py +6 -1
- biotite/structure/info/bonds.py +1 -1
- biotite/structure/info/ccd/amino_acids.txt +17 -0
- biotite/structure/info/ccd/carbohydrates.txt +2 -0
- biotite/structure/info/ccd/components.bcif +0 -0
- biotite/structure/info/ccd/nucleotides.txt +1 -0
- biotite/structure/info/misc.py +69 -5
- biotite/structure/integrity.py +19 -70
- biotite/structure/io/ctab.py +12 -106
- biotite/structure/io/general.py +157 -165
- biotite/structure/io/gro/file.py +16 -16
- biotite/structure/io/mmtf/convertarray.c +119 -119
- biotite/structure/io/mmtf/convertarray.cp310-win_amd64.pyd +0 -0
- biotite/structure/io/mmtf/convertfile.c +119 -119
- biotite/structure/io/mmtf/convertfile.cp310-win_amd64.pyd +0 -0
- biotite/structure/io/mmtf/decode.c +119 -119
- biotite/structure/io/mmtf/decode.cp310-win_amd64.pyd +0 -0
- biotite/structure/io/mmtf/encode.c +119 -119
- biotite/structure/io/mmtf/encode.cp310-win_amd64.pyd +0 -0
- biotite/structure/io/mol/__init__.py +4 -2
- biotite/structure/io/mol/convert.py +71 -7
- biotite/structure/io/mol/ctab.py +414 -0
- biotite/structure/io/mol/header.py +116 -0
- biotite/structure/io/mol/{file.py → mol.py} +69 -82
- biotite/structure/io/mol/sdf.py +909 -0
- biotite/structure/io/pdb/file.py +84 -31
- biotite/structure/io/pdb/hybrid36.cp310-win_amd64.pyd +0 -0
- biotite/structure/io/pdbx/__init__.py +0 -1
- biotite/structure/io/pdbx/bcif.py +2 -3
- biotite/structure/io/pdbx/cif.py +9 -5
- biotite/structure/io/pdbx/component.py +4 -1
- biotite/structure/io/pdbx/convert.py +203 -79
- biotite/structure/io/pdbx/encoding.c +119 -119
- biotite/structure/io/pdbx/encoding.cp310-win_amd64.pyd +0 -0
- biotite/structure/repair.py +253 -0
- biotite/structure/sasa.c +119 -119
- biotite/structure/sasa.cp310-win_amd64.pyd +0 -0
- biotite/structure/sequence.py +112 -0
- biotite/structure/superimpose.py +472 -13
- {biotite-0.40.0.dist-info → biotite-0.41.0.dist-info}/METADATA +2 -2
- {biotite-0.40.0.dist-info → biotite-0.41.0.dist-info}/RECORD +89 -85
- biotite/structure/io/pdbx/error.py +0 -14
- {biotite-0.40.0.dist-info → biotite-0.41.0.dist-info}/LICENSE.rst +0 -0
- {biotite-0.40.0.dist-info → biotite-0.41.0.dist-info}/WHEEL +0 -0
- {biotite-0.40.0.dist-info → biotite-0.41.0.dist-info}/top_level.txt +0 -0
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@@ -23,7 +23,7 @@ def get_sequence(fasta_file, header=None, seq_type=None):
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The type of sequence is guessed from the sequence string:
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First, a conversion into a :class:`NucleotideSequence` and
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second a conversion into a :class:`ProteinSequence` is tried.
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Parameters
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----------
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fasta_file : FastaFile
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The header to get the sequence from. By default, the first
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sequence of the file is returned.
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seq_type : Class, optional
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The :class:`Sequence` subclass contained in the file. If not
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set, biotite will attempt to automatically detect whether a
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The :class:`Sequence` subclass contained in the file. If not
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set, biotite will attempt to automatically detect whether a
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nucleotide or protein sequence is present.
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Returns
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-------
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sequence : NucleotideSequence or ProteinSequence
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The requested sequence in the `FastaFile`.
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:class:`NucleotideSequence` if the sequence string fits the
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corresponding alphabet, :class:`ProteinSequence` otherwise.
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Raises
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------
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ValueError
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The type of sequence is guessed from the sequence string:
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First, a conversion into a :class:`NucleotideSequence` and
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second a conversion into a :class:`ProteinSequence` is tried.
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Parameters
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----------
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fasta_file : FastaFile
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The :class:`FastaFile` to be accessed.
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seq_type : Class, optional
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The :class:`Sequence` subclass contained in the file. If not
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set, biotite will attempt to automatically detect whether a
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The :class:`Sequence` subclass contained in the file. If not
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set, biotite will attempt to automatically detect whether a
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nucleotide or protein sequence is present.
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Returns
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-------
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seq_dict : dict
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A dictionary that maps headers to
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:class:`NucleotideSequence` and/or :class:`ProteinSequence`
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instances as values.
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Raises
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------
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ValueError
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def set_sequence(fasta_file, sequence, header=None, as_rna=False):
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"""
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Set a sequence in a :class:`FastaFile` instance.
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fasta_file : FastaFile
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as_rna : bool, optional
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if a :class:`NucleotideSequence` was given.
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ValueError
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def set_sequences(fasta_file, sequence_dict, as_rna=False):
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"""
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Set sequences in a :class:`FastaFile` instance from a dictionary.
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ValueError
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def get_alignment(fasta_file, additional_gap_chars=("_",), seq_type=None):
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"""
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Get an alignment from a :class:`FastaFile` instance.
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The characters to be treated as gaps.
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seq_type : Class, optional
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The :class:`Sequence` subclass contained in the file. If not
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nucleotide or protein sequence is present.
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alignment : Alignment
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"""
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Fill a :class:`FastaFile` with gapped sequence strings from an
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The :class:`FastaFile` to be accessed.
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The alignment to be set.
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# Define preprocessing of preimplemented sequence types
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# Replace selenocysteine with cysteine
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# and pyrrolysine with lysine
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process_protein_sequence = (
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lambda x : x.upper().replace("U", "C").replace("O", "K")
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)
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# For nucleotides uracil is represented by thymine and there is only
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# one letter for completely unknown nucleotides
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process_nucleotide_sequence = (
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lambda x : x.upper().replace("U","T").replace("X","N")
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# Return the converted sequence
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# Attempt to automatically determine sequence type
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