The Chemical compounds Module gather all your compounds information, added from all the available ways, in once place.
Like the rest of collection ,compounds fields can be also customized. This module has a special customization, it is connected to a computational database that will automatically calculate for you the chemical properties you choose for all your compounds entries.
How to populate the compound collection:
New compounds can be added in bulk using our import Excel template:
You can populate the compounds structure using SMILES (simplified molecular-input line-entry system) in the Structure header.
Make sure you follow the general import instructions and upload the filled Excel file
2. SDF files
You can also also import in bulk using SDF files. After choosing your SDF file in step 3 an SDF mapping wizard will open, it will allow you to allocate the SDF attributes correctly to existing or new data fields in the compounds collection.
3. Compound and Reaction Element from Experiments
When adding a new compound or draw a reaction in an experiment, it is automatically added to the compounds collection:
Once you select of the option, a Marvin JS sketch window will open for you to draw or upload your compound/reaction file:
Saving will automatically convert the compound to a compound collection item. A link to the compound show page will be created too:
Note: Compounds entries can be also added to the sample element within experiments and protocols.