nwoodweb
nwoodweb
Hello I have been wanting to make contributions to scientific packages in the past given my academic background in Microbiology, and I was curious if you have any specific Github...
I can work on the Density Functional Theory tutorial using PySCF
Hi @rbharath I just noticed that in the pull request section. I can do the systems biology then.
I have experience with using RDKit to visualize SMILES which fulfills @osbm request, and I could also investigate InCHI However, I am currently having difficulty with my Systems Biology tutorial....
@FarnazH Ok thankyou for clarifying. I will add a testing script in `iodata/test` as well as at least 2 example files and a V2000 unit test in `iodata/test/data`
I accidentally pushed to master, which is part of the pull request, then pushed my unit tests to `new-feature` so I had simply merged `new-feature` with my forks `master` I...
Hi @tovrstra `.sdf` and `.mol` are for the most part identical besides the termination string at the end. In hindsight it might be better to use branch statements to differentiate...
Hi @PaulWAyers I am currently working on this issue While I do have a functioning `load_one` at this moment, I am working to see how I can go about parsing...
@FarnazH I wanted to inform you that I had passed the Roberto CI check and I will be making a pull request. While I have implemented an `iodata/formats/mol.py` file, I...
I can take a look at Psi4 and PySCF and their documentation to see how they accept inputs and then write back a general idea of how this could be...