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gilienv / EssOilDB

Restructuring of Essential Oil Database
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CompoundData Issue: -in- #70

Open EmanuelFaria opened 4 years ago

EmanuelFaria commented 4 years ago

Hello, I've been working with Dr. Gita to identify and correct data in each of the databases.

Issue: -in-

Can you please tell me whether the issue identified in the title above (also, see file attached) should be replaced, and if so, with what?

Thanks!

Manny P.S. More files with questions to follow.

-in- issues.pdf

ambarishK commented 4 years ago

Hello sir

This is Ambarish.

Yes, this is the exact issue which we are facing while retrieving cids for compounds from PubChem.

Additionally I brief you about it.

All informations (synonym, SMILES, image, IUPAC name, chemical names, CAS number etc.) of compound are retrieved using pubchem cid. Among total compounds, 2487 are generating pubchem cid and with help of generated cid, we are getting compound informations. Rest of the compounds could not generate cids because of inconsistencies between compound name present into the EssOilDB and that of into pubchem.

For example -

EssOilDB entry

  1. (z)-3-hexenyl tiglate

  2. humulene epoxide iii

  3. 1,4-cadinadienea

  4. bergamotol acetate

  5. hexadecanoic0acid

  6. germacrene d 4-ol

pubchem entry

Corresponding PubChem entry of above mentioned compounds.

  1. Z-3-Hexenyl Tiglate

  2. humulene epoxide III

  3. Trans-.alpha.-Bergamatol Acetate OR (Z)-.Alpha.-Bergamotol Acetate OR Cis-alpha-Bergamotol Acetate

  4. Hexadecanoic acid

  5. Germacrene D-4-ol

and so on.

It needs to correct these entries so as to retrieve informations for CompoundFactTable.

petermr commented 4 years ago

Greetings Manny, Very pleased to see volunteers - happy to explore how this can be integrated into the current project. My email is peter.**.rust@ googlemail.com Will open another issue for volunteering.

EmanuelFaria commented 4 years ago

Thanks to both of you! I'm still learning how to use Github. I just noticed some of the posts are "tagged" as questions. I'll try to use tags, but I don't know where to find them (is there a list, or do I just type something in somewhere?)

I don't want to distract you, so if there's a link to show me how to communicate in a more useful way with you on this platform, please let me know. Otherwise, I'll figure it out as I go along.

Thanks!

Manny