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atom_mapper

Atom order in one molecule is made to match that in another

automatedreactionsmetamd

camshift-phaistos

PHAISTOS module containing an implementation of the CamShift chemical shift predictor

chsqm

Prediction of labile carbon hydrogens using semiempirical methods

compute_pka

Computes apparent pKa values from QM dat

db-enzymes

Database of reaction barriers in proteins with structures

db-regioselectivity

A database of compounds and their regioselective products

dha_htvs

efmo_example_01

Simple example of using the EFMO method in GAMESS

efmo_example_02

ligand binding optimization

elementary_step_om

esnuel

Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities

find_heteroaromatic_rings

Python/RDKit script that finds unique heteroaromatic rings in a list of SMILES strings

fp_rf_xai

fragbuilder

fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

fragreact

Molecular reaction fragmentation scheme towards improving the accuracy of enthalpy calculation

ga_chemspace_exploration

ga_schrock

Genetic algorithm for evolution of the Schrock catalyst.

gb-gm

Graph-based generative model

gb_ga

Graph-based genetic algorithm

ged

Computes the graph edit distance between 2 graphs using RDKit and Networkx

genetic_algorithm_for_nitrogen_fixation

Genetic algorithm for evolution of Mo based catalysts for nitrogen fixation

get_conformations

generate molecular conformations

heckqm

A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.

hydrogen-bond-correction-f3

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

insulator-screening

mbh_catalyst_ga

Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm

mbh_catalystdiscovery

mmbcolorfigures

molcalc

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online