A collection of useful RDKit functions

These details have not been verified by PyPI

Project links

Project description

useful_rdkit_utils

A collection of useful RDKit functions

Download

git clone git@github.com:PatWalters/useful_rdkit_utils.git

Installation

pip install useful_rdkit_utils

Installing the latest development version

pip install git+https://github.com/PatWalters/useful_rdkit_utils

Documentation

https://useful-rdkit-utils.rtfd.io

Demos

The notebooks directory contains Jupyter notebooks that show how to use some of the functions in this collection.

Contributing

I'm very open to PRs with corrections and/or contributions.

Copyright

License

The code in this package is licensed under the MIT License.

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.

Project details

These details have not been verified by PyPI

Project links

Release history Release notifications | RSS feed

0.72

Nov 9, 2024

0.71

Nov 5, 2024

0.70

Oct 24, 2024

0.67

Sep 28, 2024

0.65

Aug 26, 2024

0.64

Aug 12, 2024

0.63

Jul 31, 2024

0.61

Jul 31, 2024

This version

0.60

Jul 14, 2024

0.59

Jul 4, 2024

0.58

Jun 24, 2024

0.57

Jun 24, 2024

0.55

Jun 14, 2024

0.51

Jun 3, 2024

0.5

May 26, 2024

0.3.12

Sep 17, 2023

0.3.10

Sep 16, 2023

0.3.8

Sep 16, 2023

0.3.6

Sep 16, 2023

0.3.5

Sep 16, 2023

0.3.1

Sep 16, 2023

0.3.0

Sep 16, 2023

0.2.7

Jun 20, 2023

0.2.6

Jun 10, 2023

0.2.5

Dec 4, 2022

0.2.4

Dec 4, 2022

0.2.3

Dec 3, 2022

0.2.2.post0.dev1 pre-release

Dec 3, 2022

0.2.1

Dec 3, 2022

0.2

Dec 3, 2022

0.1.6.post0.dev15 pre-release

Dec 3, 2022

0.1.6

Jan 16, 2022

0.1.5.post0.dev2 pre-release

Jan 16, 2022

0.1.5.post0.dev1 pre-release

Jan 16, 2022

0.1.4

Jan 4, 2022

0.1.3

Jan 1, 2022

0.1

Dec 31, 2021

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

useful_rdkit_utils-0.60.tar.gz (3.1 MB view details)

Uploaded Jul 14, 2024 Source

Built Distribution

useful_rdkit_utils-0.60-py3-none-any.whl (1.1 MB view details)

Uploaded Jul 14, 2024 Python 3

File details

Details for the file useful_rdkit_utils-0.60.tar.gz.

File metadata

Download URL: useful_rdkit_utils-0.60.tar.gz
Upload date: Jul 14, 2024
Size: 3.1 MB
Tags: Source
Uploaded using Trusted Publishing? No
Uploaded via: twine/5.1.0 CPython/3.11.3

File hashes

Hashes for useful_rdkit_utils-0.60.tar.gz
Algorithm	Hash digest
SHA256	`ea4ac6e0230fa1d3b0b2b8508a92424aefb0f03f28b0d2452dff492717bb8886`
MD5	`291b0546a899d75a13214d8612b45753`
BLAKE2b-256	`770244c83d01e3a1bc28ae81bb063fe62eec269031e67bdac100a08445225558`

See more details on using hashes here.

File details

Details for the file useful_rdkit_utils-0.60-py3-none-any.whl.

File metadata

Download URL: useful_rdkit_utils-0.60-py3-none-any.whl
Upload date: Jul 14, 2024
Size: 1.1 MB
Tags: Python 3
Uploaded using Trusted Publishing? No
Uploaded via: twine/5.1.0 CPython/3.11.3

File hashes

Hashes for useful_rdkit_utils-0.60-py3-none-any.whl
Algorithm	Hash digest
SHA256	`4d5512a88ac712cffab200855db91c6e8f5f91e7875593ff56b3eafbeb656465`
MD5	`e4132ccf91d0b3aad50488ef75c09b98`
BLAKE2b-256	`8e4b1e03d77da1860fc7361bae8a000abb0f796a0d16c65f4d750ed87077d18c`