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2d_eda

Supporting files for "Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis"

3d_chemed

3dmol.js

WebGL accelerated JavaScript molecular graphics library

ard_gsm

Automated reaction discovery and dataset generation with the growing string method

autodias

autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

chanim

Animation engine for explanatory chemistry videos

composite-peptide-macrocycle-generator

confbusterplusplus

RDKit implementation of ConfBuster - a macrocycle conformer generator. Available on conda.

cube_phasechange

Changes the phases in a Gaussian cube file

cycloalkane_fused_dibenzocyclooctynes

Supporting Information

cylview2lookingglass

Converts CYLview POV-Ray files to LookingGlass Portrait quilts

dihedral

Quick and dirty script to grab dihedral angle from multi-xyz files.

dsvatunek.github.io

google-research

Google Research

idre-intro-to-sql

ircalign

manim

Animation engine for explanatory math videos

marc

A tool to select a subset of most representative conformers from a large conformational ensemble.

nerf

Code release for NeRF (Neural Radiance Fields)

pix2model

Images2Mesh Web funded by Netidee

pyfrag

pytun

Tunneling Correction to Chemical Kinetics

simple_talk_timer

sort_xyz

Sorts atoms in XYZ coordinate files according to position in x-direction

strainviz

Strain Visualization for Inherently Strained Organic Molecules

torsiondrive

Dihedral scanner with wavefront propagation