Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
spack.io maintainers: RMeli
Top 9.5% on spack.io
4 versions - Latest release: about 2 years ago - 4 dependent packages - 1 maintainer
openbabel 3.0.0
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an o...4 versions - Latest release: about 2 years ago - 4 dependent packages - 1 maintainer
Top 0.9% on spack.io
7 versions - Latest release: about 1 year ago - 41 dependent packages - 1 maintainer
py-biopython 1.80
A distributed collaborative effort to develop Python libraries and applications which address the...7 versions - Latest release: about 1 year ago - 41 dependent packages - 1 maintainer
py-mda-xdrlib 0.2.0
A stand-alone XDRLIB module extracted from CPython 3.10.81 version - Latest release: 8 months ago - 2 dependent packages - 1 stars on GitHub - 1 maintainer
py-pyedr 0.7.2
Pyedr provides a means of reading a Gromacs EDR binary XDR file and return its contents as a dict...2 versions - Latest release: 7 months ago - 2 dependent packages - 27 stars on GitHub - 1 maintainer
py-panedr 0.7.2
Panedr uses the Pyedr library to read a Gromacs EDR binary energy XDR file and returns its conten...2 versions - Latest release: 7 months ago - 27 stars on GitHub - 1 maintainer
rdkit 2023_03_1
RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.21 versions - Latest release: 12 months ago - 2 dependent packages - 2 maintainers
maeparser 1.3.1
Parser for Schrodinger Maestro files2 versions - Latest release: about 1 year ago - 1 dependent package - 17 stars on GitHub - 1 maintainer
coordgen 3.0.2
Schrödinger, Inc's 2D coordinate generation1 version - Latest release: about 1 year ago - 29 stars on GitHub - 1 maintainer
py-tidynamics 1.1.2
A tiny package to compute the dynamics of stochastic and molecular simulations.2 versions - Latest release: 8 months ago - 1 dependent package - 1 maintainer
py-mdanalysis 2.7.0
MDAnalysis is a Python toolkit to analyze molecular dynamics trajectories generated by a wide ran...17 versions - Latest release: 3 months ago - 2 dependent packages - 1 maintainer
py-chemfiles 0.10.3
Python interface to chemfiles1 version - Latest release: about 1 year ago - 1 dependent package - 1 maintainer
py-mdanalysistests 2.7.0
Test suite for MDAnalysis6 versions - Latest release: 3 months ago - 1 maintainer
chemfiles 0.10.4
Chemfiles is a library providing a simple and format agnostic interface for reading and writing c...2 versions - Latest release: 10 months ago - 1 dependent package - 1 maintainer
py-fortls 2.13.0
A Language Server for Fortran providing code completion, diagnostics, hovering and more.1 version - Latest release: about 1 year ago - 1 maintainer
freesasa 2.1.2
C-library for calculating Solvent Accessible Surface Areas1 version - Latest release: over 1 year ago - 1 maintainer
libmolgrid 0.5.3
libmolgrid is a library to generate tensors from molecular data, with properties that make its ou...2 versions - Latest release: about 1 year ago - 1 dependent package - 1 maintainer
py-pytng 0.3.0
Provides the TNGFileIterator object to allow simple Pythonic access to data contained within TNG ...1 version - Latest release: about 1 year ago - 1 dependent package - 1 maintainer
py-griddataformats 1.0.1
The gridDataFormats package provides classes to unify reading and writing n-dimensional datasets....5 versions - Latest release: 10 months ago - 1 dependent package - 1 maintainer
py-gsd 3.2.0
The GSD file format is the native file format for HOOMD-blue. GSD files store trajectories of the...6 versions - Latest release: 3 months ago - 1 dependent package - 1 maintainer
gnina 1.0.3
gnina (pronounced NEE-na) is a molecular docking program with integrated support for scoring and ...2 versions - Latest release: about 1 year ago - 394 stars on GitHub - 1 maintainer
costa 2.0
Distributed Communication-Optimal Matrix Transpose and Reshuffle Library Based on the paper: htt...2 versions - Latest release: about 2 years ago - 1 dependent package - 10 stars on GitHub - 4 maintainers
Top 4.9% on spack.io
31 versions - Latest release: about 2 months ago - 5 dependent packages - 1 maintainer
spglib 2.3.1
C library for finding and handling crystal symmetries.31 versions - Latest release: about 2 months ago - 5 dependent packages - 1 maintainer
tiled-mm
Matrix multiplication on GPUs for matrices stored on a CPU. Similar to cublasXt, but ported to bo...Latest release: 20 days ago - 17 stars on GitHub - 3 maintainers