Data

Tools

Indexes

Applications

Experiments

Open Source Science

Chemistry

Physical Sciences

Field Statistics

Total Projects: 18
Average Confidence: 66%

High Confidence (≥70%): 8
Medium Confidence (50-70%): 5
Low Confidence (<50%): 5

Field Keywords:
molecular reaction synthesis catalyst spectroscopy crystallography polymer organic inorganic chemical compound element periodic bond stoichiometry electrochemistry thermochemistry kinetics equilibrium
Common Packages:
rdkit pymol ase cclib openbabel chempy
Scientific Indicators:
mol compound bond ligand substrate
Top Keywords from Projects
python (3) mass-spectrometry (2) wind-turbine (1) awesome-list (1) awesome (1) structure-prediction (1) protein-structure (1) pipeline (1) nextflow (1) spin (1) quantum-information (1) materials-science (1) density-functional-theory (1) defects (1) similarity-measures (1) python3 (1) metabolomics (1) fuzzy-search (1) fuzzy-matching (1) sustainable-development-goals (1)
Related Fields

Projects in Chemistry (18)

mite_web 83% confidence

Repository for the MITE web presence

Also in: Biology
Match signals: packages: 83%
Science Score
67%
A GPU-Accelerated Open-Source Python Package for Calculating Powder Diffraction, Small-Angle-, and Total Scattering with the Debye Scattering Equation 83% confidence

A GPU-Accelerated Open-Source Python Package for Calculating Powder Diffraction, Small-Angle-, and Total Scattering with the Debye Scattering Equation - Published in JOSS (2024)

Match signals: packages: 83%
Science Score
100%
matscipy 83% confidence

matscipy: materials science at the atomic scale with Python - Published in JOSS (2024)

Also in: Mathematics, Engineering
Match signals: packages: 83%
Science Score
100%
New developments in PySDM and PySDM-examples v2 83% confidence

New developments in PySDM and PySDM-examples v2: collisional breakup, immersion freezing, dry aerosol initialization, and adaptive time-stepping - Published in JOSS (2023)

atmospheric-modelling atmospheric-physics cuda gpu gpu-computing monte-carlo-simulation numba nvrtc particle-system physics-simulation +6 more
Also in: Mathematics
Match signals: packages: 83%
Science Score
95%
strucscan 83% confidence

strucscan: A lightweight Python-based framework for high-throughput material simulation - Published in JOSS (2022)

Also in: Materials Science, Mathematics
Match signals: packages: 83%
Science Score
93%
MSMetaEnhancer 83% confidence

MSMetaEnhancer: A Python package for mass spectra metadata annotation - Published in JOSS (2022)

annotations hacktoberfest mass-spectrometry python usegalaxy
Also in: Mathematics
Match signals: packages: 83%
Science Score
95%
optimade-python-tools 83% confidence

optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs - Published in JOSS (2021)

openapi optimade optimade-api optimade-python optimade-specification python
Match signals: packages: 83%
Science Score
95%
effmass 83% confidence

effmass: An effective mass package - Published in JOSS (2018)

Match signals: packages: 83%
Science Score
98%
matchms - processing and similarity evaluation of mass spectrometry data. 69% confidence

matchms - processing and similarity evaluation of mass spectrometry data. - Published in JOSS (2020)

analysis fuzzy-matching fuzzy-search mass-spectrometry metabolomics python3 similarity-measures
Also in: Sociology, Engineering
Match signals: packages: 83% indicators: 40%
Science Score
98%
queuety 62% confidence

QueueTY (pronounced Cutie, short for Queue, Thank You) is a program that enables users automate computational calculations of molecules using Vconf, turbomole and COSMOtherm.

Also in: Mathematics
Match signals: packages: 83% indicators: 20%
Science Score
31%
PyZFS 62% confidence

PyZFS: A Python package for first-principles calculations of zero-field splitting tensors - Published in JOSS (2020)

defects density-functional-theory materials-science quantum-information spin
Match signals: packages: 83% indicators: 20%
Science Score
95%
E2EDNA 2.0 60% confidence

E2EDNA 2.0: Python Pipeline for Simulating DNA Aptamers with Ligands - Published in JOSS (2022)

Also in: Earth and Environmental Sciences, Biology
Match signals: indicators: 60%
Science Score
93%
open-sustainable-technology 58% confidence

A directory and analysis of the open source ecosystem in the areas of climate change, sustainable energy, biodiversity and natural resources. https://docs.getgrist.com/gSscJkc5Rb1R/OpenSustaintech

awesome awesome-list biodiversity carbon-emissions climate climate-change climate-data climate-science earth-science energy +10 more
Also in: Mathematics, Engineering
Match signals: readme: 58% indicators: 60%
Science Score
64%
OpenFEPOPS 46% confidence

OpenFEPOPS: A Python implementation of the FEPOPS molecular similarity technique - Published in JOSS (2023)

Also in: Artificial Intelligence and Machine Learning
Match signals: readme: 16% packages: 83% indicators: 60%
Science Score
98%
genice 43% confidence

A swiss army knife to generate proton-disordered ice structures.

Also in: Engineering
Match signals: readme: 37% indicators: 60%
Science Score
67%
DWBuilder 42% confidence

DWBuilder: A code to generate ferroelectric/ferroelastic domain walls and multi-material atomic interface structures - Published in JOSS (2024)

atomic domain-walls ferroelectric-domains ferroelectrics interface-builder
Also in: Materials Science
Match signals: readme: 16% packages: 83% indicators: 40%
Science Score
93%
nf-chai 40% confidence

POC Nextflow pipeline to run the Chai-1, SOTA model for biomolecular structure prediction

nextflow pipeline protein-structure structure-prediction
Also in: Biology, Engineering
Match signals: indicators: 40%
Science Score
44%
pyscreener 33% confidence

pyscreener: A Python Wrapper for Computational Docking Software - Published in JOSS (2022)

computational-biology distributed-computing molecular-docking ray virtual-screening
Match signals: keywords: 5% packages: 83% indicators: 40%
Science Score
59%