In this post, we will see how to resolve converting a tree array to a specific string (chemical formulas) (py) Question: I have a specific kind of array which looks often like this: and I want to convert it to ...

Question: I am trying to use RDKit to enumerate large libraries of compounds and output the result as a single column of SMILES strings in a CSV file. I was able to use the following code successfully: However, memory usage ...

Question: I am trying to separate a text file containing millions of molecules in mol2 format using bash. An example of the code below is shown. The repeating string is @<TRIPOS>MOLECULE so I would like to use this to write ...