The Chemical compounds module gathers all your compounds information in once place.

Using an integration with ChemAxon services Labguru aids in registration of chemical compounds in 2 of ways :

  1. MarvinSketch - a drawing tool that allows to draw the molecule structure or a reaction scheme in an experiment

  2. Designated compounds collection with an SDF import tool and auto-calculated chemical proprieties

The compounds collection is used to document chemicals. As in other collections the compounds fields can be customized, here in addition you can find a special kind of custom fields. Those fields allow automatically calculate for you the chemical properties you choose for all your compounds entries. In order to get the Chemical properties data you need to enable the desired fields in the customization page, then either draw a molecule/reaction using the Marvin tool or add a compound with SMILES data.

How to populate the compound collection:

  1. Importing 

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.

Another added functionality in the compounds collection allows to search by structure. On the collection index page > upper right options bar > click on the looking glass. This will open the Marvin tool that allows to search by structure, either an exact match or a substructure search can be selected.

See here to learn more about the compound and reaction element in experiments.

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