Giter Site home page Giter Site logo

enamine-real-search's Introduction

enamine-real-search

โš ๏ธ This no longer works! Please go to https://github.com/matteoferla/Python_SmallWorld_API for a newer, working alternative to this.

Wrapper around similarity and substructure searching functionality on enaminestore.com

Installation

pip install ers

Usage

To do a similarity search:

from search import EnamineSession

session = EnamineSession()
similarity_results = session.similarity_search(smiles='C1=CC=C(C=C1)O', threshold=0.1)

To do a substructure search:

from search import EnamineSession

session = EnamineSession()
substructure_results = session.substructure_search(smiles='C1=CC=C(C=C1)O')

Output

For both types of search, a list of dictionaries our output, with one dictionary in the list for each molecule that is a match from the search. It's super easy to turn these into a dataframe with pandas and view the results as a table (there's a full example in example.ipynb.

The keys in the molecule dictionaries and their meanings are:

  • vendorId - the vendor ID that enamine uses (use this if asking for a quote from Enamine)
  • smiles - the smiles string of the matching molecule
  • fsp3 - the fraction of sp3 carbon atoms
  • hac - the heavy atom count
  • hba - the number of hydrogen-bond acceptors
  • hbd - the number of hydrogen bond donors
  • logP - the log of the partition coefficient between octanol and water (hydrophobicity)
  • mw - molecular weight
  • rotb - the number of rotatable bonds
  • tpsa - topological polar surface area
  • priceCategory - S=simple, M=Advanced (check with Enamine)

And for the similarity search, there is an additional field for similarity, where a value of to 1 indicates the molecule is an exact match to the input molecule (probably not inc. tautomers etc.) and 0 is not a match at all.

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    ๐Ÿ–– Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.