[Cod-bugs] [Pubchem-deposit-help] Report issues

Li, Qingliang (NIH/NLM/NCBI) [E] qingliang.li at nih.gov
Tue Apr 27 13:17:18 EEST 2021


Hi Saulius,

Thanks for the updates! Data quality is key. As to the FLOSS library, I don't know more than OPSIN. We have proprietary software, openeye, but which you may also want to avoid as well.

Best,
Leon

________________________________
From: Saulius Gražulis <grazulis at ibt.lt>
Sent: Tuesday, April 27, 2021 12:30 AM
To: Li, Qingliang (NIH/NLM/NCBI) [E] <qingliang.li at nih.gov>
Cc: Shoemaker, Ben (NIH/NLM/NCBI) [E] <shoemake at ncbi.nlm.nih.gov>; NLM/NCBI List pubchem-deposit-help <pubchem-deposit-help at ncbi.nlm.nih.gov>; cod-bugs at lists.crystallography.net <cod-bugs at lists.crystallography.net>
Subject: Re: [Pubchem-deposit-help] Report issues

On 2021-04-26 18:53, Li, Qingliang (NIH/NLM/NCBI) [E] wrote:
Great to hear that you will fix the issue and keep the data of high quality!

We are passionately dedicated to data quality! Will do what is in our capabilities.

Actually, I have traced the "weird" names to the original files (so much about the publication quality and data peer review...). But for sure our COD ingestion software missed the issue, which it should have not. Do you know a decent F/LOSS library to check and/or generate IUPAC chemical names? OPSIN is one library which I know, but maybe you have something nice on your site? (Marvin would be another, but that is prorietary so I avoid it).

Regards,
Saulius

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Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366


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