Fix handing id when loading from path #332
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Previously, the id for the pyg data object would become the entire (possibly length) path to the pdb file OR only the filename + chain ID. However, in the later case, the '.pdb' extension would still show up under the id field. This commit fixes the above to be consistent and to not contain '.pdb' extension in the pyg data id.
for more information, see https://pre-commit.ci
From Wikipedia: "The thiol is susceptible to oxidation to give the disulfide derivative cystine, which serves an important structural role in many proteins. In this case, the symbol Cyx is sometimes used. The deprotonated form can generally be described by the symbol Cym as well."
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Also added a random addition to a dict mapping 3 letter AA to 1 letter. |
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LGTM, thanks @chaitjo! Would you be able to add a short note to the changelog? |
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Kudos, SonarCloud Quality Gate passed!
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Done! |
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What does this implement/fix? Explain your changes
Previously, the id for the pyg data object would become the entire (possibly length) path to the pdb file OR only the filename + chain ID. However, in the later case, the '.pdb' extension would still show up under the id field.
This commit fixes the above to be consistent and to not contain '.pdb' extension in the pyg data id.
What testing did you do to verify the changes in this PR?
I have made this fix during day-to-day work with graphein when loading pyg data from my own PDB files which are stored locally.