Getmol module¶

This module is to get different formats of molecules from file and web. If you

have any question please contact me via email.

Authors: Zhijiang Yao and Dongsheng Cao.

Date: 2016.06.04

Getmol.GetMolFromCAS(casid='')[source]¶: Downloading the molecules from http://www.chemnet.com/cas/ by CAS ID (casid). if you want to use this function, you must be install pybel.

Getmol.GetMolFromDrugbank(dbid='')[source]¶: Downloading the molecules from http://www.drugbank.ca/ by dbid (dbid).

Getmol.GetMolFromKegg(kid='')[source]¶: Downloading the molecules from http://www.genome.jp/ by kegg id (kid).

Getmol.GetMolFromNCBI(cid='')[source]¶: Downloading the molecules from http://pubchem.ncbi.nlm.nih.gov/ by cid (cid).

Getmol.ReadMolFromInchi(inchi='')[source]¶

Read a molecule by Inchi string.

Usage:

res=ReadMolFromInchi(inchi)

Input: inchi is a InChi string.

Output: res is a molecule object.

Getmol.ReadMolFromMOL(filename='')[source]¶

Read a molecule by mol file format.

Usage:

res=ReadMolFromMOL(filename)

Input: filename is a file name with path.

Output: res is a molecular object.

Getmol.ReadMolFromMol(filename='')[source]¶

Read a molecule with mol file format.

Usage:

res=ReadMolFromMol(filename)

Input: filename is a file name.

Output: res is a molecule object.

Getmol.ReadMolFromSDF(filename='')[source]¶

Read a set of molecules by SDF file format.

Note: the output of this function is a set of molecular objects.

You need to use for statement to call each object.

Usage:

res=ReadMolFromSDF(filename)

Input: filename is a file name with path.

Output: res is a set of molecular object.

Getmol.ReadMolFromSmile(smi='')[source]¶

Read a molecule by SMILES string.

Usage:

res=ReadMolFromSmile(smi)

Input: smi is a SMILES string.

Output: res is a molecule object.