Search: chemistry
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sci-chemistry/mdtraj
Read, write and analyze MD trajectories with only a few lines of Python code
sci-chemistry/elem
periodic table of the elements
sci-chemistry/threeV
3V: Voss Volume Voxelator
sci-chemistry/GromacsWrapper
Python framework for Gromacs
sci-chemistry/vmd
Visual Molecular Dynamics
dev-python/cctk
computational chemistry toolkit
sci-chemistry/bodr
The Blue Obelisk Data Repository listing element and isotope properties
sci-chemistry/tinker
Molecular modeling package that includes force fields, such as AMBER and CHARMM
sci-chemistry/ParmEd
Parameter and topology file editor and molecular mechanical simulator engine
dev-python/deepchem
Deep learning models for drug discovery, quantum chemistry, and the life sciences.
sci-chemistry/msms-bin
MSMS very efficiently computes triangulations of Solvent Excluded Surfaces
sci-chemistry/chemex
Program to fit chemical exchange induced shift and relaxation data
sci-chemistry/panav
Probabilistic approach for validating protein NMR chemical shift assignments
dev-python/cmlkit
Machine learning tools for computational chemistry and condensed matter physics
sci-chemistry/mics
Prediction of Protein Structural Motifs from NMR Chemical Shifts
sci-chemistry/pdbcns
Convert atom names for amino acids/nucleic acid bases between PDB and CNS format
sci-chemistry/cluster
Build lists of collections of interacting items
sci-chemistry/molmol
Publication-quality molecular visualization package
sci-chemistry/suitename
The ROC RNA Ontology nomenclature and conformer-list development
sci-chemistry/gromacs
The ultimate molecular dynamics simulation package
sci-chemistry/openbabel
Interconverts file formats used in molecular modeling
sci-chemistry/propka
pKa-value prediction of ionizable groups in protein and protein-ligand complexes
sci-chemistry/nmrpipe
Spectral visualisation, analysis and Fourier processing
sci-chemistry/browndye
Brownian Dynamics of Biological Molecules
sci-chemistry/probe
Evaluates atomic packing within or between molecules
sci-chemistry/tm-align
Quick & Accurate Structural Alignment
dev-python/cmislib
Apache Chemistry CMIS client library for Python
sci-chemistry/ctffind
CTF estimation (ctffind, ctftilt)
sci-chemistry/pales-bin
Prediction of alignment from structure
dev-python/accel
ACCeL is a Python package for managing and filtering conformers in computational chemistry. [wheel]
dev-python/ivette
Python client for Ivette Computational chemistry and Bioinformatics project
dev-python/chempy
ChemPy is a Python package useful for solving problems in chemistry.
dev-python/quri-parts-chem
Quantum computer algorithms for chemistry
dev-python/qiskit-nature
Qiskit Nature: A library of quantum computing chemistry/physics experiments
sci-chemistry/sage-jmol-bin
Jmol is a java molecular viever for 3-D chemical structures.
sci-chemistry/chemical-mime-data
A collection of data files to add support for chemical MIME types
dev-python/isopy
A Python 3 library for data processing in isotope geo/cosmochemistry.