morfeus
Molecular calculator
A Python package for calculating molecular features.
A Python package for calculating molecular features
164 stars
8 watching
27 forks
Language: Python
last commit: 10 months ago
Linked from 1 awesome list
Related projects:
Repository | Description | Stars |
---|---|---|
cgohlke/molmass | Calculates molecular properties from chemical formulas | 58 |
mordred-descriptor/mordred | A molecular descriptor calculator software tool | 364 |
drorlab/atom3d | Enables machine learning on three-dimensional molecular structure by providing tools and datasets for working with 3D molecular data | 303 |
aspuru-guzik-group/selfies | A Python library that provides a robust representation of semantically constrained graphs, specifically for molecules in chemistry. | 679 |
lukasturcani/stk | A Python library for designing and manipulating molecules, including automatic design and creation of databases. | 252 |
bjodah/chempy | A comprehensive Python package for chemistry calculations and properties | 557 |
alchemistry/alchemlyb | A Python library providing tools for analyzing data from molecular dynamics simulations | 199 |
yangnianzu0515/moleood | An implementation of a molecular representation learning method with substructure invariance for out-of-distribution generalization. | 60 |
molshape/chemformula | A Python class for working with chemical formulas, providing parsing, formatting, and calculation capabilities. | 24 |
doyle-lab-ucla/auto-qchem | Automated workflow for generating and storing DFT calculations for organic molecules using Python and machine learning. | 88 |
chembl/chembl_beaker | A wrapper around RDKit for generating and manipulating molecular structures and their related data. | 49 |
pbrod/numdifftools | A Python library for automatic numerical differentiation of scalar and vector-valued functions. | 256 |
mrchemsoft/mrchem | A numerical real-space code for molecular electronic structure calculations. | 30 |
alpha-miner/finance-python | A Python library providing financial calculation tools and technical indicators. | 746 |
theochem/iodata | A Python library for reading, writing, and converting various computational chemistry file formats. | 133 |