Use Conformer Generator

Features

• First generates a set number of 3D conformers for the input molecule using the ETKDGv3 method, which is known for producing chemically plausible conformations.
• After generating the conformers, the program minimizes the energy of each conformer using a chosen force field method (MMFF94, UFF, or MMFF94s).
• Conformers with energies above a specified threshold (relative to the lowest energy conformer) are filtered out, retaining only the most stable conformers.
• An RMSD (Root Mean Square Deviation) matrix is calculated to measure the structural differences between conformers.
• The program clusters the conformers using the Butina clustering method, which groups conformers based on their RMSD values using a dynamic threshold that considers the molecule's size.
• Within each cluster, the program identifies the conformer with the lowest energy, selecting it as the representative of that cluster.
• The result is a set of unique conformers that represent the most stable structures across the entire conformer set.

Statistics

Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.