Categories#
The categories used in the posts so far are:
chemistry (4)#
Calculating the pH in weak acids
I recently had to go over some details on pH-calculations in weak acids. How can we calculate the pH exactly (with concentrations) and when can we not rely on "standard" solution method we learn in general chemistry? Let us find out.Open post →
Visualizing molecular orbitals
This is an example of how one can calculate molecular orbitals (with pyscf) and visualize them.Open post →
Highlighting fingerprints with RDKit
RDKit can calculate molecular fingerprints and depict the active bits. Here is an example that extends the bit-drawing by RDKit to also show the full molecule.Open post →
Visualizing molecules with RDKit and py3Dmol
RDKit and py3Dmol are very useful for working with molecules. Here is a short example of how these libraries can be used to visualize the 3D structure of molecules.Open post →
chemometrics (1)#
Predicting solubilities with molecular descriptors
This is an example of using gradient boosting (CatBoost) for predicting solubilities of molecules using molecular descriptors from RDKit.Open post →
