Fix D_Phg_ol m_name: copy-paste error from Aib_ol#21
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anagnorisis2peripeteia wants to merge 1 commit into
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Fix D_Phg_ol m_name: copy-paste error from Aib_ol#21anagnorisis2peripeteia wants to merge 1 commit into
anagnorisis2peripeteia wants to merge 1 commit into
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Closes PistoiaHELM/HELMMonomerSets#7
Bug
The
D_Phg_olmonomer insrc/pyPept/data/monomers.sdfhas an incorrectm_namefield:m_abbrD_Phg_olD_Phg_ol✓[1*]NC(CO)c1ccccc1[1*]NC(CO)c1ccccc1✓m_name2-amino-2-methylpropan-1-ol✗(2R)-2-amino-2-phenylethan-1-ol✓The SMILES contains a benzene ring and is unambiguously (2R)-2-amino-2-phenylethan-1-ol (D-phenylglycinol, C₈H₁₁NO). The name
2-amino-2-methylpropan-1-olbelongs toAib_ol(C₄H₁₁NO, no aromatic ring) — a copy-paste error.The naming convention is consistent with the L-form:
Phg_olis correctly named(2S)-2-amino-2-phenylethan-1-ol.Origin
The pyPept monomer library derives its 322-entry set from the PistoiaHELM HELMCoreLibrary, where this error originates. A corresponding fix has been submitted upstream: PistoiaHELM/HELMMonomerSets#10