ChemNOR #

A Dart package that finds relevant chemical compounds using AI (Gemini) and PubChem. Note : A Google Cloud [apiKey] is required for all requests.

Installation #

dependencies:
    chem_nor: ^0.1.7

usages #

Finds relevant chemical compounds for a given application description.

• Uses AI to generate SMILES patterns.
• Searches PubChem for matching compounds.
• Retrieves properties of the top compounds found. Returns a formatted string containing search results.

import 'package:chem_nor/chem_nor.dart';

void main() async {
  final finder = ChemNOR(genAiApiKey: 'your-api-key');
  final results = await finder.findListOfCompounds('carboxylic acid compounds');
  print(results);
}

Output:
ChemNOR Compound Search Results
Generated at: 2025-02-06 13:55:01
Query SMILES patterns: C(=O)O, O=C(O)O, C(=O)C, C(=O)OC, C(=O)CC
====================================================
CID: 284
Name: formic acid
Molecular Formula: CH2O2
SMILES: C(=O)O
Hydrogen Bond Donor: 1
Hydrogen Bond Acceptor: 2
TPSA: 37.3
Complexity: 10.3
Charge: null
Title: N/A
XLogP: N/A
--------------------------------------------
CID: 767
Name: carbonic acid
Molecular Formula: CH2O3
SMILES: C(=O)(O)O
Hydrogen Bond Donor: 2
Hydrogen Bond Acceptor: 3
TPSA: 57.5
Complexity: 26.3
Charge: null
Title: N/A
XLogP: N/A
--------------------------------------------
CID: 177
Name: acetaldehyde
Molecular Formula: C2H4O
SMILES: CC=O
Hydrogen Bond Donor: 0
Hydrogen Bond Acceptor: 1
TPSA: 17.1
Complexity: 10.3
Charge: null
Title: N/A
XLogP: N/A
--------------------------------------------
CID: 7865
Name: methyl formate
Molecular Formula: C2H4O2
SMILES: COC=O
Hydrogen Bond Donor: 0
Hydrogen Bond Acceptor: 2
TPSA: 26.3
Complexity: 18
Charge: null
Title: N/A
XLogP: 0
--------------------------------------------
CID: 527
Name: propanal
Molecular Formula: C3H6O
SMILES: CCC=O
Hydrogen Bond Donor: 0
Hydrogen Bond Acceptor: 1
TPSA: 17.1
Complexity: 17.2
Charge: null
Title: N/A
XLogP: 0.6
--------------------------------------------

Searches PubChem for compounds containing the given SMILES pattern. Returns a list of compound IDs (CIDs) matching the pattern.

import 'package:chem_nor/chem_nor.dart';

void main() async {
  final finder = ChemNOR(genAiApiKey: 'your-api-key');
  final results = await finder.getSubstructureCids('CC');
  print(results);
}

Output: [6324]

Uses Google Gemini AI to suggest relevant SMILES patterns based on the given application description. Returns a list of valid SMILES strings.

import 'package:chem_nor/chem_nor.dart';

void main() async {
  final finder = ChemNOR(genAiApiKey: 'your-api-key');
  final results = await finder.getRelevantSmiles('carboxylic acid compounds');
  print(results);
}

Output: ['C(=O)O', 'O=C(O)O', 'C(=O)C', 'C(=O)OC', 'C(=O)CC']

Fetches compound properties from PubChem using the given CID. Returns a map containing compound details like name, formula, weight, and SMILES.

import 'package:chem_nor/chem_nor.dart';

void main() async {
  final finder = ChemNOR(genAiApiKey: 'your-api-key');
  final results = await finder.getCompoundProperties('248');
  print(results);
}

Output:
{cid: 248, name: carboxymethyl(trimethyl)ammonium, formula: C5H12NO2+, weight: 118.15, CSMILES: C[N+](C)(C)CC(=O)O, Hydrogen Bond Donor: 1, Hydrogen Bond Acceptor: 2, TPSA: 37.3, Complexity: 93.1, charge	: N/A, Title: N/A, XLogP: N/A}