schrodinger.protein.align module¶
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exception
schrodinger.protein.align.
AlignmentException
¶ Bases:
Exception
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class
schrodinger.protein.align.
AbstractAligner
(gap_open_penalty=1, gap_extend_penalty=0, sub_matrix=None, direct_scores=False, constraints=None, merge_all=False, ss_constraints=False)¶ Bases:
object
Base class of objects that can perform an alignment
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gap_open_penalty
¶
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gap_extend_penalty
¶
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sub_matrix
¶ Get or set the sub_matrix.
When setting, it will be converted to a numpy array.
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run
(aln)¶ Aligns the sequences in an alignment using the parameters supplied on init
Subclasses need to override this default implementation.
Parameters: aln ( schrodinger.protein.alignment.BaseAlignment
) – The alignment to align
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class
schrodinger.protein.align.
BasicAligner
(gap_open_penalty=1, gap_extend_penalty=0, sub_matrix=None, direct_scores=False, constraints=None, merge_all=False, ss_constraints=False)¶ Bases:
schrodinger.protein.align.AbstractAligner
Aligns sequences by simply adding gaps to the ends of sequences to make them the same length
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run
(aln)¶ Aligns the sequences in an alignment using the parameters supplied on init
Subclasses need to override this default implementation.
Parameters: aln ( schrodinger.protein.alignment.BaseAlignment
) – The alignment to align
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class
schrodinger.protein.align.
RescodeAligner
(gap_open_penalty=1, gap_extend_penalty=0, sub_matrix=None, direct_scores=False, constraints=None, merge_all=False, ss_constraints=False)¶ Bases:
schrodinger.protein.align.AbstractAligner
Aligns sequences by rescode
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run
(aln)¶ Aligns the sequences in an alignment using the parameters supplied on init
Subclasses need to override this default implementation.
Parameters: aln ( schrodinger.protein.alignment.BaseAlignment
) – The alignment to align
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class
schrodinger.protein.align.
PairwiseAligner
(**kwargs)¶ Bases:
schrodinger.protein.align.AbstractAligner
Implementation of the Needleman-Wunsch local alignment algorithm for pairwise sequence alignment with affine gap penalties.
- ability to merge new sequence with existing alignment,
- ability to penalize gaps in secondary structure elements,
- ability to use custom substitution matrix generated from a family of proteins or provided by the user.
Variables: - CONSTRAINT_SCORE – Reward amount of keeping constrained residues aligned
- RES_MATCH_BONUS – Reward amount for aligning matching residues. Used by default if a substitution matrix is not specified.
- RES_MISMATCH_PENALTY – Penalty for aligning differing residues. Used by default if a subtitution matrix is not specified
Ctype CONSTRAINT_SCORE: float
Ctype RES_MATCH_BONUS: float
Ctype RES_MISMATCH_PENALTY: float
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CONSTRAINT_SCORE
= 1000000.0¶
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RES_MATCH_BONUS
= 1.0¶
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RES_MISMATCH_PENALTY
= 1.0¶
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run
(aln, seqs_to_align=None)¶ Parameters: - aln (alignment.Alignment) – The alignment containing sequences to align.
- seqs_to_align (list(sequence.Sequence)) – The sequences in
aln
to align against the reference sequence ofaln
. IfNone
, defaults to the first non-reference sequence inaln
(iealn[1]
)
Raises: ValueError – If
seqs_to_align
contains a sequence not found inaln
.
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getAlignmentScore
()¶ Get the score of the alignment. Found by taking the highest value in the scoring matrix.
Returns: Score of the pairwise alignment. Return type: float
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class
schrodinger.protein.align.
ClustalAligner
(gap_open_penalty=1, gap_extend_penalty=0, sub_matrix=None, direct_scores=False, constraints=None, merge_all=False, ss_constraints=False)¶ Bases:
schrodinger.protein.align.AbstractAligner
Aligns sequences using the Clustal alignment algorithm.
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class
schrodinger.protein.align.
SuperpositionAligner
(gap_open_penalty=None, gap_extend_penalty=None)¶ Bases:
schrodinger.protein.align.PairwiseAligner
Align structured sequences based on their superposition.
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run
(aln, seqs_to_align=None)¶ Align sequences based on structure superposition to the reference.
Parameters: - aln (alignment.Alignment) – The alignment containing sequences to align.
- seqs_to_align (list of sequence.Sequence or NoneType) – The sequences in
aln
to align against the reference sequence ofaln
. IfNone
, defaults to the first non-reference sequence inaln
(iealn[1]
)
Raises: - ValueError – If
seqs_to_align
contains a sequence not found inaln
. - ValueError – If the reference sequence or any of
seqs_to_align
don’t have an associated structure.
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