chem_nor 0.1.6

A Dart package to find relevant chemical compounds using AI and PubChem.

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: ^0.1.6

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}