Solid Form API

Introduction

Note

The ccdc.solid_form module is available only to CSD-Materials users.

The ccdc.solid_form module contains classes for solid form analysis.

The main classes in the ccdc.solid_form module are:

API

class ccdc.solid_form.SolvateAnalyser(crystal, probe_radius=1.2, grid_spacing=0.3, method='contact_surface')[source]

A class for solvate analysis.

Parameters:

  • crystal (class:ccdc.crystal.Crystal instance) – The crystal to analyse

  • probe_radius (float, optional) – the probe radius for surface calculation, defaults to 1.2

  • grid_spacing (float, optional) – the grid spacing for surface calculation, defaults to 0.3

  • method (string) – The method to calculate solvent space, either contact_surface or solvent_accessible_surface

class Solvent(name: str, molecule: Molecule)[source]

A class to represent a solvent with the following attributes:

Variables:
add_solvents(extra_solvents)[source]

Add extra solvents to check

Parameters:

extra_solvents – a dictionary of solvent SMILES to solvent ID

find_solvents()[source]

Find solvents in the crystal

Returns:

A list of ccdc.solid_form.SolvateAnalyser.Solvent objects

class ccdc.solid_form.AromaticsAnalyser(settings=None, x_scaler_file=None, model_file=None)[source]

A class for aromatics analysis.