CaXML

Annotating Calcium Ion Charges in Varying Environments Using Explainable Machine Learning

Input: PDB or MD structure of the EF-hand calcium-binding loop [12 residues + 1 calcium ion].

Output: i-RESP (or RESP) calcium charge in the given environment.

Required packages

• pymol # conda install -c conda-forge -c schrodinger pymol-bundle
• xgboost
• pandas
• networkx
• dscribe

NOTE: scipy, biopython, and scikit-learn are already installed as dependencies of the above packages.