Rdkit chemical formula molecular formula search

RDKit Is an open source toolkit for chemical informatics , Based on the compound 2D and 3D Molecular manipulation , Using machine learning method to generate compound descriptor ,fingerprint Generate , Calculation of structural similarity of compounds ,2D and 3D Molecular display, etc . Linking chemistry with machine learning 、 Very useful library . Can be found in many chemical documents such as mol2,mol,Smiles,sdf And so on , And can show it as 2D、3D For developers to use

SMILES（Simplified molecular input line entry system）, Simplified molecular linear input specifications , Is a kind of use ASCII The specification of a string that explicitly describes the molecular structure . because SMILES Use a string of characters to describe a three-dimensional chemical structure , It has to transform the chemical structure into a spanning tree , The system adopts the vertical first traversal tree algorithm . When transforming , First, remove the hydrogen , And open the ring . Presentation time , The atoms at the end of the removed bond are numbered , The branched chain is written in parentheses . SMILES Strings can be imported by most molecular editing software and converted into two-dimensional graphics or three-dimensional molecular models

Reference resources ： mol_search