mathchem

mathchem is a mathematical chemistry Python package.

Calculates the following matrices:

- Adjacency
- Laplacian
- Signless Laplacian
- Normalized Laplacian
- Distance
- Resistance Distance
- Reciprocal Distance

Calculates the following topological indices:

- Spectrum of the all matrices above
- Spectral moments
- Energy
- Zagreb M1 Index
- Zagreb M2 Index
- Connectivity index (R)
- Eccentric Connectivity Index
- Randic Index
- Atom-Bond Connectivity Index (ABC)
- Estrada Index (EE) for all matrices
- Distance Estrada Index (DEE)
- Distance Degree (DD)
- Reverse Distance Degree (rDD)
- (Schultz) Molecular Topological Index (MTI)
- Distance Sum
- Balaban J index
- Kirchhoff Index (Kf) or Resistance
- Wiener Index (W)
- Reverse Wiener Index (RW)
- Hyper-Wiener Index (WW)
- Harary Index (H)

Calculates the following graph properties:

- Order
- Diameter
- Degree
- Eccentricity
- Connectedness

Requirements:

• Python
• NumPy