COSMOS 3D Structure Predictor
COordinates of Small MOleculeS (COSMOS) is a high-throughput method to predict the 3D structure of small molecules from their 1D/2D representations.
- Select an input format.
- Enter up to 100 molecules by clicking "browse" and select the corresponding formatted file that you wish to upload. Alternatively you can paste the corresponding formatted molecule[s] straight into the text area.
- Select a format you wish as output.
- Type in how many isomers you would like to have for each molecule, valid options are integers 1-64, and then click the submit button.
- Access your predicted models using the link in your results email.
Note: In as much as this Service uses data from the CSD, it has been given express permission from the CCDC. At the request of the CCDC, no more than 100 molecules can be uploaded to the Service at a time, and the Service ought to be used for scientific purposes only, and not for commercial benefit or gain.