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Squashed 'modules/pmi/' changes from 3648ed87cb..95043d139f
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95043d139f Note that UniProt accession is used if present
8172b86c0d More docs on FASTA and chain IDs

git-subtree-dir: modules/pmi
git-subtree-split: 95043d139f0136a10f2806b3025e99e27b03bf7d
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benmwebb committed Sep 10, 2024
1 parent 4f1ba46 commit 5ce362c
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11 changes: 9 additions & 2 deletions modules/pmi/pyext/src/topology/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -1368,11 +1368,18 @@ class TopologyReader:
from the file is assumed to be a protein sequence. If it should instead
be treated as RNA or DNA, add an ',RNA' or ',DNA' suffix. For example,
a `fasta_id` of 'myseq,RNA' will read the sequence 'myseq' from the
FASTA file and treat it as RNA.
FASTA file and treat it as RNA. The FASTA header may contain multiple
fields split by pipe (|) characters. If so, the FASTA sequence name is
the first field and the second field (if present) is the UniProt
accession. For example, ">cop9|Q13098" yields a FASTA sequence name
of "cop9" and UniProt accession of "Q13098". If such an accession is
present, it is added to the generated structure (and ultimately
recorded in any output RMF file).
- `pdb_fn`: Name of PDB or mmCIF file with coordinates (if available).
If left empty, will set up as BEADS (you can also specify "BEADS")
Can also write "IDEAL_HELIX".
- `chain`: Chain ID of this domain in the PDB file.
- `chain`: Chain ID of this domain in the PDB or mmCIF file. This is
the "author-provided" chain ID for mmCIF files, not the asym_id.
- `residue_range`: Comma delimited pair defining range.
Can leave empty or use 'all' for entire sequence from PDB file.
The second item in the pair can be END to select the last residue in the
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