Hi, I'm Corin, CEO and co-founder of Rowan. And in this video, we're going to show how to get started using Rowan for computational chemistry. What we have here is the login page to Rowan at labs.rowansci.com/login. If we go to login to your account, you'll input your username and password and click "Login."
This will take us to the homepage of Rowan. Here, we have all of the different calculations that you can run in the middle of the screen, and on the left-hand side of the screen, the calculations you've previously run. We can see here, by hovering over the calculations, a 2D depiction of the molecules we studied previously, along with the workflow type. Previously, we'd run ADME-tox calculations on nitrobenzene and 2,6-dinitrobenzene.
If we want to hide this sidebar, we can click the three lines here to zoom in to just show the different calculations or the current view. You can show it again by clicking this. If we want to make the sidebar larger, we can click this arrow here to more easily navigate the folder system. And we can change how we sort, for instance, by last updated or name, ascending or descending. We can change the display size by clicking on these lines here to go from compact to comfortable modes.
To view one of these previously run calculations, we click on the name, we can collapse the sidebar here, and we can view the calculation results. Here's a 3D depiction of the molecule. And for the ADME-tox calculation, here are all the physical chemical properties of our molecule that we studied.
To create a new folder, you can click on this button, "Create New Folder," and type a name for the folder. We'll call this folder "demonstration" and create it. Now we've created a new folder entity in the sidebar that we can click on to view the folder in more detail. If we expand the sidebar, we can view the entire folder tree and navigate to the parent, either by clicking on home or by the back button here. If we want to do other things like star the folder, rename it, add a notes field, or share the folder with coworkers or friends, we can do so by clicking on this menu here.
Let's get started and run an example geometry optimization. We can click the "New Calculation" button to do so. And we can start by inputting an example molecule from PubChem, let's say, adenosine. Here's an adenosine molecule imported from PubChem. This works for famous molecules where PubChem knows the name. And in cases where PubChem will not recognize the name, you can also input from the Materials Project, paste in an XYZ file, draw a 3D structure yourself in our editor, input a SMILES string, or upload a file in a variety of commonly used computational chemistry file formats. Here we've selected that we want to submit this calculation into the demonstration folder we just created. We'll choose AIMNet2 as our level of theory, and we'll say "optimization" and "frequencies," and we'll say "Submit Calculation."
This will add a new calculation entity called "adenosine" to the demonstration folder and it will start the calculation as running. We can see the status both here and in the sidebar. If we want to go back to the folder and clear the view, we can click on this button. This will let us submit more calculations and if we want to go see our adenosine, we can click on it again to view the progress.
If we go to the "Optimize" tab within the calculation view, we can see that we've already run 58 optimization steps, and we can click through them by hitting this play button. Now our status has changed to successful with the green check mark, and we can go view the frequencies and see that indeed the optimization was successful and there are no imaginary frequencies. We can scroll all the way through and visualize all the different frequencies we might want to.
To view these structures in 2D, we can click the "View 2D" structure here, which might be more familiar to some people, and we can copy this as a SMILES string, copy XYZ coordinates to the clipboard, download the structure as an XYZ file, or resubmit from these results to a new calculation. We can also add a notes field here—"structure input from PubChem 2.24.25"—and save. If we want to run another calculation, we can either navigate back to the calculation submit page or do so just from this "Run another calculation" button.
If you encounter an error when using Rowan, you can click on this "Report an Issue / Leave Feedback" button and give a message indicating the problem, the description of the error, and if you're viewing a workflow, the option to share a workflow with our team. If you do not share the calculation, the Rowan team will not have access to your data and will not view it.
Up top we have this search bar which allows you to search for lots of different things. So we can search by "type:admet" and view our previous ADMET calculations. Or we can search by name, status or other things. If we search for adenosine, we find our calculation called "adenosine," which is one of three calculations in this test user's account.
To manage your account, view your usage and other things, you can go to the account menu here in the upper right corner. We can see that for the test user, Ethyl Acetate, we've used 0.34 of our 20 weekly credits. And we have 479 additional non-weekly credits. We can go to the account page here to edit account details, configure warnings for when credit balances become low, change our password, log out, or if you want to delete one's account.
To create an API key in order to use the Rowan API to script calculations and use them through Python, you can create an API key with a name and an expiration date. This creates a new API key. We do not save this, and so if you do not save this properly, you will not be able to view it again. We do this for security purposes, as is standard with API keys across many computational platforms. This API key will expire in one year and you'll have to create a new one at that point. We can also delete it now if we want to.
To purchase more credits or manage billing, you can go to the credits or billing page. Here we're subscribed to Rowan's free plan, and we've used, as I showed earlier, 0.34 of our 20 weekly credits. One credit represents one minute of computational time. And so these 20 credits actually last longer than you might think for low-cost jobs, and will be refilled every Sunday at midnight. You can upgrade your account to an individual subscription plan here, or purchase an organizational plan if you want to. Additionally, credits may be purchased in isolation through this page here for 20 credits per dollar. You can toggle the number up or down as you see fit.