Pinned Repositories
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
autoDIAS
autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
chanim
Animation engine for explanatory chemistry videos
cube_phasechange
Changes the phases in a Gaussian cube file
CYLview2LookingGlass
Converts CYLview POV-Ray files to LookingGlass Portrait quilts
dihedral
Quick and dirty script to grab dihedral angle from multi-xyz files.
IRCalign
sort_xyz
Sorts atoms in XYZ coordinate files according to position in x-direction
dsvatunek's Repositories
dsvatunek/autoDIAS
autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
dsvatunek/chanim
Animation engine for explanatory chemistry videos
dsvatunek/CYLview2LookingGlass
Converts CYLview POV-Ray files to LookingGlass Portrait quilts
dsvatunek/dihedral
Quick and dirty script to grab dihedral angle from multi-xyz files.
dsvatunek/IRCalign
dsvatunek/2D_EDA
Supporting files for "Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis"
dsvatunek/3D_ChemED
dsvatunek/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
dsvatunek/ard_gsm
Automated reaction discovery and dataset generation with the growing string method
dsvatunek/Composite-Peptide-Macrocycle-Generator
dsvatunek/ConfBusterPlusPlus
RDKit implementation of ConfBuster - a macrocycle conformer generator. Available on conda.
dsvatunek/cube_phasechange
Changes the phases in a Gaussian cube file
dsvatunek/dsvatunek.github.io
dsvatunek/sort_xyz
Sorts atoms in XYZ coordinate files according to position in x-direction
dsvatunek/cycloalkane_fused_dibenzocyclooctynes
Supporting Information
dsvatunek/google-research
Google Research
dsvatunek/idre-intro-to-sql
dsvatunek/LDdecomposition
codes for the atomic decomposition of the London dispersion energy
dsvatunek/manim
Animation engine for explanatory math videos
dsvatunek/marc
A tool to select a subset of most representative conformers from a large conformational ensemble.
dsvatunek/nerf
Code release for NeRF (Neural Radiance Fields)
dsvatunek/Pix2Model
Images2Mesh Web funded by Netidee
dsvatunek/PyFrag
dsvatunek/PyTUN
Tunneling Correction to Chemical Kinetics
dsvatunek/simple_talk_timer
dsvatunek/StrainViz
Strain Visualization for Inherently Strained Organic Molecules
dsvatunek/torsiondrive
Dihedral scanner with wavefront propagation
dsvatunek/xyz2mol
Converts an xyz file to an RDKit mol object