Minor Component Knowledge Banks API

Introduction

The ccdc.minor_component_knowledge_banks module contains classes for Minor Component Knowledge Bank objects.

The main classes in the ccdc.minor_component_knowledge_banks module are:

API

class ccdc.minor_component_knowledge_banks.MinorComponentKnowledgeBankEntry(_kb_entry=None)[source]

The Minor Component knowledge bank entry class. It wraps the MinorComponentKnowledgeBanksLib.SolventKnowledgeBankEntry and its properties.

property hbond_motifs

Returns the popular intermolecular hydrogen bond motifs (percentage) of the minor component knowledge bank entry

property hits

Returns the total molecule hits in the minor component knowledge bank entry

property maximum

Returns the maximum of occupied space of the minor component knowledge bank entry

property mean

Returns the mean of occupied space of the minor component knowledge bank entry

property minimum

Returns the minimum of occupied space of the minor component knowledge bank entry

property name

Returns the name of the minor component knowledge bank entry

property quantile_high

Returns the 0.95 quantile of the occupied space in the minor component knowledge bank entry

property quantile_low

Returns the 0.05 quantile of the occupied space of the minor component knowledge bank entry

property standard_deviation

Returns the standard deviation of the occupied space in the minor component knowledge bank entry

class ccdc.minor_component_knowledge_banks.SolventKnowledgeBank(skb_directory=None, probe_radius=1.2)[source]

A class to read and contain the solvent knowledge bank entries. Occupied space data is available for a range of probe radius values (with grid spacing 0.3 Angstroms).

property entries

return all the minor component knowledge bank entries