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Open-Source — ultimaker (Ultimaker) / debian-backup — Project

A certifiably-awesome open-source package repository curated by Ultimaker, hosted by Cloudsmith.

Note: Packages in this repository are licensed as GNU General Public License v3.0 or later (dependencies may be licensed differently).

python-rdkit 201809.1+dfsg-6

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One-liner (summary)

Collection of cheminformatics and machine-learning software

Description

RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:

* Chemical reaction handling and transforms * Substructure searching with SMARTS * Canonical SMILES * Molecule-molecule alignment * Large number of molecular descriptors, including topological, compositional, EState, SlogP/SMR, VSA and Feature-map vectors * Fragmentation using RECAP rules * 2D coordinate generation and depiction, including constrained depiction * 3D coordinate generation using geometry embedding * UFF and MMFF94 forcefields * Chirality support, including calculation of (R/S) stereochemistry codes * 2D pharmacophore searching * Fingerprinting, including Daylight-like, atom pairs, topological torsions, Morgan algorithm and MACCS keys * Calculation of shape similarity * Multi-molecule maximum common substructure * Machine-learning via clustering and information theory algorithms * Gasteiger-Marsili partial charge calculation

File formats RDKit supports include MDL Mol, PDB, SDF, TDT, SMILES and RDKit binary format.

License

Unknown

Size

2.5 MB

Downloads

Status	Completed
Checksum (MD5)	10d0ae3019e78f06f680e44839f4de90
Checksum (SHA-1)	618fe1275566beb85518e72fe1566e9abc8ea365
Checksum (SHA-256)	198bbafce0de47a04120b83c4a536b442555bde96dd1aac0652976337a02b0ab
Checksum (SHA-512)	de4dc7098ad49433ba580c97a04095798e1f37ce1ec61529335a0f6e996c35c588…
GPG Signature	Download
GPG Fingerprint	c0a114330029b468b1146f70c334efcb2c4f9be3
Distribution	debian/buster - Debian - 10 (Buster)
Storage Region	Dublin, Ireland
Type	Binary (contains binaries and binary artifacts)
Uploaded At	9 months, 1 week ago
Uploaded By
Slug Id	python-rdkit_2018091dfsg-6_armhfdeb-39ve
Unique Id	hAdP6oJubFWK
Version (Raw)	201809.1+dfsg-6
Version (Parsed)	Major: 201809 Minor: 1 Type: SemVer (Compat) Metadata: dfsg-6
	extended metadata
Homepage	http://www.rdkit.org
Installed Size	13.1 MB
Maintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
Priority	optional
Section	python
Source	rdkit

Dependencies

Checksum (md5)

0dffe53f29fd09959937d53305aef482

Depends	fonts-freefont-ttf
Depends	libboost-python1.67.0
Depends	libboost-serialization1.67.0
Depends	libc6	>=2.4
Depends	libgcc1	>=1:3.5
Depends	libpython2.7	>=2.7
Depends	librdkit1
Depends	libschroedinger-coordgenlibs1
Depends	libschroedinger-maeparser1
Depends	libstdc++6	>=6
Depends	python	>=2.7~
Depends	python	<<2.8
Depends	python-numpy	>=1:1.16.0~rc1
Depends	python-numpy-abi9
Depends	python:any	>=2.7~
Depends	python:any	<<2.8
Depends	rdkit-data
Suggests	rdkit-doc
Provides	python2.7-rdkit

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<a href="https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/python-rdkit/201809.1+dfsg-6/a=armhf;xc=main;d=debian%252Fbuster;t=binary/"><img src="https://api.cloudsmith.com/v1/badges/version/ultimaker/debian-backup/deb/python-rdkit/201809.1+dfsg-6/a=armhf;xc=main;d=debian%252Fbuster;t=binary/?render=true" alt="This version of 'python-rdkit' @ Cloudsmith" /></a>

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|Latest version of 'python-rdkit' @ Cloudsmith|
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rendered as:

These instructions assume you have setup the repository first (or read it).

To install/use python-rdkit @ version 201809.1+dfsg-6 ...

To install packages, you can quickly setup the repository automatically (recommended):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E bash

If you need to force a specific distribution, release/version, architecture, or component (if supported), you can also do that (e.g. if your system is compatible but not identical):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E distro=debian codename=buster arch=ARCH component=COMPONENT bash

or ... you can manually configure it yourself before installing packages:

apt-get install -y debian-keyring  # debian only
apt-get install -y debian-archive-keyring  # debian only
apt-get install -y apt-transport-https
# For Debian Stretch, Ubuntu 16.04 and later
keyring_location=/usr/share/keyrings/ultimaker-debian-backup-archive-keyring.gpg
# For Debian Jessie, Ubuntu 15.10 and earlier
keyring_location=/etc/apt/trusted.gpg.d/ultimaker-debian-backup.gpg
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/gpg.C334EFCB2C4F9BE3.key' |  gpg --dearmor >> ${keyring_location}
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/config.deb.txt?distro=debian&codename=buster&component=main' > /etc/apt/sources.list.d/ultimaker-debian-backup.list
sudo chmod 644 ${keyring_location}
sudo chmod 644 /etc/apt/sources.list.d/ultimaker-debian-backup.list
apt-get update

sudo apt-get install python-rdkit=201809.1+dfsg-6

Warning: Note that this package is for Debian 10 (Buster) / armhf and may only work for that configuration.

Still stuck? Need help? Don't panic. Just contact us for help (even if you're not a customer).

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