RCSB Python Chemical Utility Classes

Navigation

Verified details

These details have been verified by PyPI
Maintainers
Avatar for epeisach from gravatar.com epeisach Avatar for piehld from gravatar.com piehld

Unverified details

These details have not been verified by PyPI
Project links
Meta
Classifiers
Report project as malware

Project description

py-rcsb_utils_chem

Build Status

RCSB Python tools for accessing and annotating PDB chemical components definitions.

Introduction

Utilities for managing, comparing and searching PDB chemical component definitions. This module has internal dependencies on: OpenEye OECHEM toolkits, RDKIT, OpenBabel/Pybel, and CACTVS. These dependencies require separate installation that is described with each chemical package.

Installation

Download the library source software from the project repository:

git clone --recurse-submodules https://github.com/rcsb/py-rcsb_utils_chem.git

Optionally, run test suite (Python versions 3.9) using tox:

tox

Installation is via the program pip. To run tests from the source tree, the package must be installed in editable mode (i.e. -e):

pip install -e .

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for epeisach from gravatar.com epeisach Avatar for piehld from gravatar.com piehld

Unverified details

These details have not been verified by PyPI
Project links
Meta
Classifiers

Release history Release notifications | RSS feed

This version

0.86

0.85

0.84

0.83

0.82 yanked

Reason this release was yanked:

Conflicting 'OpenEye-toolkits' version dependency with 0.83

0.81 yanked

Reason this release was yanked:

Conflicting 'OpenEye-toolkits' version dependency with 0.83

0.80

0.79

0.78

0.77

0.76

0.75

0.74

0.73

0.72 yanked

Reason this release was yanked:

missing requirements file

0.71

0.70

0.69

0.68

0.67

0.66

0.65

0.64

0.63

0.62

0.61

0.60

0.59

0.58

0.57

0.56

0.55

0.54

0.53

0.52

0.51

0.50

0.49

0.48

0.47

0.46

0.45

0.43

0.42

0.41

0.40

0.39

0.38

0.37

0.36

0.35

0.34

0.33

0.32

0.31

0.30

0.29

0.28

0.27

0.26

0.25

0.24

0.23

0.22

0.21

0.20

0.19

0.18

0.17

0.16

0.15

Download files

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

Source Distribution

rcsb_utils_chem-0.86.tar.gz (125.6 kB view details)

Uploaded Source

Built Distribution

If you're not sure about the file name format, learn more about wheel file names.

rcsb_utils_chem-0.86-py3-none-any.whl (102.8 kB view details)

Uploaded Python 3

File details

Details for the file rcsb_utils_chem-0.86.tar.gz.

File metadata

  • Download URL: rcsb_utils_chem-0.86.tar.gz
  • Upload date:
  • Size: 125.6 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/6.2.0 CPython/3.12.12

File hashes

Hashes for rcsb_utils_chem-0.86.tar.gz
Algorithm Hash digest
SHA256 14f222c6a508277fd579357d19648c5d32dc6df8f832bb3a57916bbd81005386
MD5 dfa827c78ccc5b755c20da4f4224ff39
BLAKE2b-256 20271096dcbdb4a8c1e403d500237b388df42cbd9368f39c1035406d36d5e3e4

See more details on using hashes here.

File details

Details for the file rcsb_utils_chem-0.86-py3-none-any.whl.

File metadata

  • Download URL: rcsb_utils_chem-0.86-py3-none-any.whl
  • Upload date:
  • Size: 102.8 kB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/6.2.0 CPython/3.12.12

File hashes

Hashes for rcsb_utils_chem-0.86-py3-none-any.whl
Algorithm Hash digest
SHA256 ac2701bef0dd5a48ce9c895daeaa9015527b26713a96c2225f1f88644385564d
MD5 50c21decd36e18704678911d5e3349dc
BLAKE2b-256 7efb3ebf50836c6322afc4fcd1a07a87aebd018b3497db29a1816689ccbff78b

See more details on using hashes here.

Supported by

AWS Cloud computing and Security Sponsor Datadog Monitoring Depot Continuous Integration Fastly CDN Google Download Analytics Pingdom Monitoring Sentry Error logging StatusPage Status page