Does anyone know a way to help PubChem fix/update OECHEM toolkit to properly create cumulene 3D structures? (allene is planar). Is this just a version issue?
Bob ---------- Forwarded message --------- From: NLM Support <nlm-supp...@nlm.nih.gov> Date: Wed, Jan 19, 2022 at 12:23 PM Subject: Re: case #CAS-843334-G6D6X8: PubChem Question - https://pubchem.ncbi.nlm.nih.g... TRACKING:000412000010244 To: Robert Hanson <hans...@stolaf.edu> Hi, A follow up: This is an issue with the OEChem toolkit adopted by PubChem workflow to process chemical structures and to generate 3D coordinates. It has problems with allenic structures. The team is exploring other toolkits, which will take time. Another point - currently there is no existing mechanism to do any manual update due to human resource constraint. Your patience and understanding will be greatly appreciated! Regards, Tao Tao, PhD NCBI User Services https://go.usa.gov/x647S Case Information: Case #: CAS-843334-G6D6X8 Customer Name: Robert Hanson Customer Email: hans...@stolaf.edu Case Created: 1/17/2022, 1:31:27 PM Summary: PubChem Question - https://pubchem.ncbi.nlm.nih.gov/compound/12590904 Details: https://pubchem.ncbi.nlm.nih.gov/compound/12590904 Allene 3d is planar; should be twisted.
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