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schwede
QMEAN
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4fc41be9
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4fc41be9
authored
4 years ago
by
Bienchen
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Refurbished the Input Requirements section of README.md
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@@ -25,23 +25,27 @@ Input Requirements
------------------
The container can read protein structures in PDB (.pdb) or mmCIF (.cif/.mmcif)
format. Compressed files are accepted, too (.gz suffix,
i.e
. 1crn.pdb.gz).
format. Compressed files are accepted, too (.gz suffix,
e.g
. 1crn.pdb.gz).
Providing SEQRES sequences is recommended, this is the actual protein sequence
which is not necessarily fully covered by the structural data. If not provided,
sequences are extracted from the structural data. SEQRES must be provided as one
or several sequences in a single FASTA file.
Providing SEQRES sequences (via the option
`--seqres`
) is recommended. SEQRES
describes the actual protein sequence of consecutively connected amino acids.
It is not necessarily completely covered by the structural data, think of
missing terminii in a model or gaps. If not provided, sequences are extracted
from the structural data. SEQRES must be provided as one or multiple sequences
in a single FASTA file.
*
One sequence: All chains of the input structure(s) must align to it,
the structures are either monomers or homo-oligmers.
*
Several
sequences: Required for hetero-oligomers, uses name based
*
Multiple
sequences: Required for hetero-oligomers, uses name based
chain/SEQRES matching
The container calculates sequence profiles using
[
HHblits
](
https://github.com/soedinglab/hh-suite
)
for each unique SEQRES
sequence. If you already have the respective profiles available in a3m format,
you can speed things up. This only works if you also provide SEQRES as an input
and the master sequence for each profile must match one of the SEQRES sequences.
HHblits (
[
DOI
](
https://doi.org/10.1186/s12859-019-3019-7
)
,
[
Git
](
https://github.com/soedinglab/hh-suite
)
) for each unique SEQRES sequence.
If you already have the respective profiles available in a3m format, you can
speed things up (via the option
`--profiles`
). This only works if you also
provide SEQRES as an input and the master sequence for each profile must match
one of the SEQRES sequences.
<a name="qmeanpull"></a>Obtain the image (Docker `pull`)
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