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Related:
scientific-computing
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molecular-dynamics
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|
| Package |
Description |
Version |
|
avogadro
☆
cask
|
Molecule editor and visualiser |
2.0.0 |
|
chemdoodle
☆
cask
|
2D chemical drawing, publishing and informatics |
12.12.1 |
|
coordgen
☆
formula
|
Schrodinger-developed 2D Coordinate Generation |
3.0.2 |
|
cp2k
☆
formula
|
Quantum chemistry and solid state physics software package |
2025.1 |
|
crystalmaker
☆
cask
|
Energy modelling for crystal & molecular structures |
11.7.2 |
|
crystalviewer
☆
cask
|
Interactive galleries of 3D crystal & molecular structures |
11.4.4 |
|
gabedit
☆
formula
|
GUI to computational chemistry packages like Gamess-US, Gaussian, etc. |
2.5.1 |
|
gromacs
☆
formula
|
Versatile package for molecular dynamics calculations |
|
|
ibabel
☆
cask
|
GUI for the cheminformatics toolkit OpenBabel |
5.0.3,2023,02 |
|
inchi
☆
formula
|
IUPAC International Chemical Identifier |
|
|
iqmol
☆
cask
|
Free open-source molecular editor and visualization package |
3.2.2 |
|
libecpint
☆
formula
|
Library for the efficient evaluation of integrals over effective core potentials |
|
|
maeparser
☆
formula
|
Maestro file parser |
|
|
nwchem
☆
formula
|
High-performance computational chemistry tools |
7.3.1 |
|
open-babel
☆
formula
|
Chemical toolbox |
3.2.1 |
|
openchrom
☆
cask
|
Data analysis for analytical chemistry |
1.6.34 |
|
openkim-models
☆
formula
|
All OpenKIM Models compatible with kim-api |
|
|
packmol
☆
formula
|
Packing optimization for molecular dynamics simulations |
21.1.4 |
|
pymol
☆
formula
|
Molecular visualization system |
3.1.0 |
|
qsoas
☆
formula
|
Versatile software for data analysis |
3.3 |
|
rdkit
☆
formula
|
Open-source chemoinformatics library |
|
|
wxmacmolplt
☆
cask
|
Cross-platform GUI input generator for GAMESS |
7.7.3,026tyu30ck2xeldbxhgjkmmuxvwg87mc |