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I get an error message with the compiled trunk on Windows when using Python to read hashizume.cif (in scripts/python/examples):
>>> a = pybel.readfile("cif", "hashizume.cif").next()
==============…
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While calculating the fingerprints of molecules presented by smiles strings like 'c1ccc2c(c1)ccc1cc3c4c(cccc4c4c5c6cc7ccc8ccccc8c7c7cccc(c67)c5c5c(c34)c3cccc4c6c(ccc7ccccc67)cc5c34)c21' and 'c1ccc2c(c…
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## Details
* Project URL: https://readthedocs.org/projects/pybel
* Build URL: https://readthedocs.org/projects/pybel/builds/4882414/
* Read the Docs username: cthoyt
## Expected Result
I e…
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Not for post translational modifications though
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(1) On 15 Dec, on openbabel-scripting mail list, Andreas Karwath reported:
Hi all,
I hope I don't have to send this to the developer list...
I have installed the latest version of openbabel (…
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Tools to assist downloading chem structure & activity data from the big online databases such as pubchem, etc.
Reported by: *anonymous
Original Ticket: "openbabel/feature-requests/119":https://sou…
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As far as I can tell, openbabel.py and pybel.py get copied into the build directory during "setup.py build". However, there is a POST_BUILD command which adds some lines to a file called "ob.py" and t…
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The OpenBEL framework provides equivalence (`*.beleq`) files in the same format as the namespace (`*.belns`) and annotation (`*.belanno`) files. These files map each value to a hash that represents th…
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Validate if
1. enzyme activity is described by the IUBMB EC classification system (http://www.chem.qmul.ac.uk/iubmb/)
2. a dbSNP RS identifier is correctly linked to a gene
3. substrates and produc…
cebel updated
7 years ago
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Reported to me by Beda Kosata:
a student of mine reported to me a problem when generating images using
pybel.
I am attaching a molfile produced by ChemFinder from a PubChem structure
which contain…