MACE: MetAl Complexes Embedding
Python library (beta-version) and command-line tool (under development) for generation of 3D coordinates for complexes of d-/f-elements.
For more details including usage examples see the GitHub page.
Installation
Create new conda environment with RDKit 2020.03.1 or later:
> conda create -n mace
> conda activate mace
> conda install -c rdkit rdkit=2020.09.1
Next, install epic-mace package using pip:
> conda install pip
> pip install epic-mace
Enjoy!
1 maintainer
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
epic_mace-0.4.0.tar.gz
(34.1 kB
view details)
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
epic_mace-0.4.0-py3-none-any.whl
(54.1 kB
view details)
File details
Details for the file epic_mace-0.4.0.tar.gz.
File metadata
- Download URL: epic_mace-0.4.0.tar.gz
- Upload date:
- Size: 34.1 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.3.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/52.0.0 requests-toolbelt/0.9.1 tqdm/4.47.0 CPython/3.7.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
452c78e875dcdabb9d3c9a78e6356ad4ec6449065b0ead3039688c3f0f42fb1d
|
|
| MD5 |
37491127e24fc1fef0c427288a12cb7f
|
|
| BLAKE2b-256 |
18c6a0ce47960c0d2d2ff1310483cc89eb6e60978708b7e4b5226becff066a96
|
File details
Details for the file epic_mace-0.4.0-py3-none-any.whl.
File metadata
- Download URL: epic_mace-0.4.0-py3-none-any.whl
- Upload date:
- Size: 54.1 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.3.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/52.0.0 requests-toolbelt/0.9.1 tqdm/4.47.0 CPython/3.7.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
0ae49cb80dcb4b3c2f2a98aaf0ad959117b5b7bda3b9a094ed939fb0e3daec9f
|
|
| MD5 |
cdae92c51b8fb917aab388ed31c7e420
|
|
| BLAKE2b-256 |
76405d06b862259de3a35ccb216ad1c0f6c9fd97c8721c0da8b2a97910adbd32
|
