morfeus
Molecular calculator
A Python package for calculating molecular features.
A Python package for calculating molecular features
165 stars
8 watching
26 forks
Language: Python
last commit: 3 months ago
Linked from 1 awesome list
Related projects:
Repository | Description | Stars |
---|---|---|
| Calculates molecular properties from chemical formulas | 58 |
| A molecular descriptor calculator software tool | 376 |
| Enables machine learning on three-dimensional molecular structure by providing tools and datasets for working with 3D molecular data | 303 |
| A Python library that provides a robust representation of semantically constrained graphs, specifically for molecules in chemistry. | 696 |
| A Python library for designing and manipulating molecules, including automatic design and creation of databases. | 252 |
| A comprehensive Python package for chemistry calculations and properties | 560 |
| A Python library providing tools for analyzing data from molecular dynamics simulations | 200 |
| An implementation of a molecular representation learning method with substructure invariance for out-of-distribution generalization. | 61 |
| A Python class for working with chemical formulas, providing parsing, formatting, and calculation capabilities. | 25 |
| Automated workflow for generating and storing DFT calculations for organic molecules using Python and machine learning. | 88 |
| A wrapper around RDKit for generating and manipulating molecular structures and their related data. | 49 |
| A Python library for automatic numerical differentiation of scalar and vector-valued functions. | 258 |
| A numerical real-space code for molecular electronic structure calculations. | 30 |
| A Python library providing financial calculation tools and technical indicators. | 746 |
| A Python library for reading, writing, and converting various computational chemistry file formats. | 134 |