hi-chem: H.i.'s Cheminformatic Python Package
This a package of functions and classes that I've developed over time -- hopefully it can be of some use to others! Check out my blog at harmsinformatics.org for examples and tips when using this repo.
Functionality
hi-chem currently supports the following functionality:
- SMILES canonicalization
- Low energy conformer generation
Installing
Installation is really easy, just run:
pip install hi-chem
This package will require rdkit, py3Dmol, pandas, matplotlib, and seaborn.
1 maintainer
Release files for hi-chem 0.1.6
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| hi_chem-0.1.6.tar.gz | 8.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| hi_chem-0.1.6-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 16.9 kB
Release files / hi_chem-0.1.6.tar.gz
| Download URL | hi_chem-0.1.6.tar.gz |
|---|---|
| Size | 8.0 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
842b1b2d634a875757e80ec4f5d7567a473a2001b4fe0fffc4057108eee27947
|
|
BLAKE2b-256 checksum How to use checksums |
260eda00e6be036531c2192b85436767d6e411da34d451d7d9c1b8f0deb8e2ba
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.1.0 CPython/3.12.9
|
Release files / hi_chem-0.1.6-py3-none-any.whl
| Download URL | hi_chem-0.1.6-py3-none-any.whl |
|---|---|
| Size | 8.9 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
5dccbb04ce294b1af95c842be0877ee6cddaeb9601604b90c24a6b3b22300542
|
|
BLAKE2b-256 checksum How to use checksums |
3282ccbe2f5bca824eb5460e31155cd95fae0c539e45ecb29987c60a678c8c18
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.1.0 CPython/3.12.9
|
