Nwchem mol2 #171
Nwchem mol2 #171
Conversation
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What do you mean by "Yeast"? Do these structures map to any particular set of compound aliases in a published model for yeast? We can map the InChI-Keys to whatever we have, but we'd like to know where these came from. |
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This is the compound list of Yarrowia lipolytica CL1B122 model curated on the pathway genome database. |
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Can you commit a flat file showing a direct mapping between the names of the mol files you committed and the Cyc identifiers in that database? We've a number of them in our aliases, but because of how different databases are curated with different policies, we get structural conflicts between Cyc identifiers that are supposed to be the same compound. Having the source will be a great help. |
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Can you also add a simple README that explains the source of the data with links etc. |
I added the NWChem optimized structures (mol2) of Yeast with partial charges computed with Mulliken population.