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License: Other
a python module for generating protein contact maps and distance maps
License: Other
For other users:
conda install -c salilab dssp
, and the command is mkdssp
instead of dssp
.from Bio._py3k import StringIO
should be removed in python3. Without StringIO, the output can be read as str instead of file.residues = get_residues(opts["--pdb"], chain_ids=chain_ids)
will throw an error. Just add chain_ids=None
.modify/refactor the necessary code to make it python3 compatible.
Note that opts["--measure"]
is set to None
by default at runtime, it should be "CA"
instead.
$ ./pconpy.py cmap 8.0 -p ../tests/pdb_files/1ubq.pdb -o ./cmap.txt --plaintext -D
{'--dpi': '80',
'--font-family': 'sans',
'--font-size': '10',
'--greyscale': False,
'--height-inches': '6.0',
'--mask-thresh': None,
'--measure': None,
'--no-colorbar': False,
'--output': './cmap.txt',
'--pdb': '../tests/pdb_files/1ubq.pdb',
'--plaintext': True,
'--show-frame': False,
'--symmetric': False,
'--title': None,
'--transparent': False,
'--width-inches': '6.0',
'--xlabel': 'Residue index',
'--ylabel': 'Residue index',
'-D': True,
'-c': None,
'<dist>': 8.0,
'cmap': True,
'dmap': False,
'hbmap': False}
Traceback (most recent call last):
File "./pconpy.py", line 553, in <module>
symmetric=opts["--symmetric"])
File "./pconpy.py", line 467, in calc_dist_matrix
dist = calc_distance(res_a, res_b, measure)
File "./pconpy.py", line 433, in calc_distance
raise NotImplementedError
NotImplementedError
The current --plaintext outputs the matrices as dense adjacency vectors. This format is needlessly verbose. Change the output format to graph-style edge tuples, such that tuples of non-contacts are not shown -- (res index 1, res index 2, distance)
users currently need to specify the --symmetric option at the command line to mirror the upper-triangle plot to the lower-triangle.
tests reveal that their computation is incorrect, the weighted sum needs to be computed over axis=0
e.g.
weighted_sum = numpy.array(sidechain_atom_coords).sum(axis=0)
Hello, i have two questions hope i get the answers from you
1- first the rule of the sequence alignment is that to extract a chunks of subsequences represents the first sequence
2- and then those alignments are fed to the covariance matrix to extract a matrix called covariance matrix the measures the correlations between each of these alignments with each other
3-from what i understand it that proteins contact map describe the distance matrix as a label , like for example the distance between the first amino acid in the first chain and the first amino acid in the second chain is equal to 200 A, we set a threshold with 8 A so the proteins contact map description for this distance number will be "not in contact" "False" or in binary world "0" is im right with that understanding
My Questions
First
1-what is the rule of the covariance matrix
2- what is the rule of proteins contact map are those the labels of the matrix distances if so what is the rule of the covariance matrix
3- what is the input to the neural network model
A- what is the feature, are those the distance matrix if yes what is the rule of covariance matrix
B- what is the label of these features are Proteins contact map is the labels in (0's and 1's )
Second
1- i want from you kindly to give me a hint or steps which is the first script to use and second and so on cuz i want to cite your paper so i started to inspired from your great work
thanks in advance
A standalone pconpy web-server would allow lab members to use pconpy without the need for the command-line.
This could be implemented in Flask.
Rendering PDF plots of large proteins takes a long time.
E.g. rendering 1mtp.
ftp://ftp.cmbi.ru.nl/pub/software/dssp/ not find!!!
Add hydrogen-bond map (or HB-plot, http://en.wikipedia.org/wiki/Protein_contact_map#HB_Plot) functionality.
This requires parsing of the inter-residue hydrogen-bond interaction columns from DSSP output, a feature which isn't currently supported by biopython.
I have implemented this feature and made a pull-request to the official biopython repository (biopython/biopython#464). The feature has been informally accepted but not yet merged.
Copy the required code from my biopython contribution into pconpy.py. Then remove it once the pull-request has been formally merged.
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