chemtoolkit

Cheminformatics utilities for Computational Chemists, providing helper functions built on top of RDKit to streamline molecular manipulation, file conversions, and structural analysis.

Features

Atom Reordering: Easily reorder atomic indices within RDKit molecules.
Format Conversion: Direct export functions for computational formats like .xyz.
Pythonic Workflow: Clean, lightweight helper functions designed to integrate seamlessly into Python scripts and Jupyter notebooks.

Installation

From PyPI

pip install chemtoolkit

Metadata

Release files for chemtoolkit 0.1.0

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for chemtoolkit 0.1.0
File	Size	Uploaded
chemtoolkit-0.1.0.tar.gz	2.2 kB	Aug 19, 2026	Details

Built distribution (wheel)

Table of built distributions (wheels) for chemtoolkit 0.1.0
File	Interpreter	ABI	Platform	Reset
chemtoolkit-0.1.0-py3-none-any.whl 2.3 kB Aug 19, 2026	Python 3	none	any	Details

Total release size: 4.4 kB

Release files / chemtoolkit-0.1.0.tar.gz

Download URL	chemtoolkit-0.1.0.tar.gz
Size	2.2 kB
Tags	Source
SHA-256 checksum How to use checksums	`fd0d7bae68bf5e7d56df781d703a34c6a1645a20ff5174a0aac102d76035239f`
BLAKE2b-256 checksum How to use checksums	`29715aae92eb227d4684eb91e80b1d164fa8ef6512b2ad738f554387bdfb6581`
Upload date	Aug 19, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/7.0.0 CPython/3.12.13`

Release files / chemtoolkit-0.1.0-py3-none-any.whl

Download URL	chemtoolkit-0.1.0-py3-none-any.whl
Size	2.3 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`92a00c086cdcda0d4eccf2759ffe1fd13d784ad4ef601452e6ee9e1cea86a851`
BLAKE2b-256 checksum How to use checksums	`59cde6ef7ab8b9df998db2d78747272056b22260a74c4983b07a403e74215ea8`
Upload date	Aug 19, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/7.0.0 CPython/3.12.13`