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 Open-Source ultimaker 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).

Debian logo librdkit-dev  201809.1+dfsg-6

One-liner (summary)

Collection of cheminformatics and machine-learning software (development files)

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.

This package contains the header files.

License

Unknown

Size

289.6 KB

Downloads

0

Status  Completed
Checksum (MD5) 1cd6f584d7f624366ec56d8d86402483
Checksum (SHA-1) ac676125ecb098dbd32b738d0fd70aa473a1c439
Checksum (SHA-256) 1cc227c05b2875e1eacb077e48c70e3b5cdd68b40630b0c28c9ff490dfe5ca21
Checksum (SHA-512) e591585a625ac2b17de9c2cd8a4a6a6219a96ac347389daee26a13a71538d47803…
GPG Signature
GPG Fingerprint c0a114330029b468b1146f70c334efcb2c4f9be3
Distribution debian/buster - Debian - 10 (Buster)
Storage Region  Dublin, Ireland
Type  Binary (contains binaries and binary artifacts)
Uploaded At 7 months, 3 weeks ago
Uploaded By alex-borro
Slug Id librdkit-dev_2018091dfsg-6_armhfdeb-qy8o
Unique Id sUmjxzMe2dBj
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 1.7 MB
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Priority optional
Section libdevel
Source rdkit
pkg librdkit-dev_201809.1+dfsg-6_ar… 0
289.6 KB
md5 sha1 sha256 sha512
Package Contents (librdkit-dev_201809.1+dfsg-6_armhf.deb)
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This package has 404 files/directories.

Dependencies

1

Checksum (md5)

f004fde587345e26f992157dd58891fe

Depends
librdkit1 =201809.1+dfsg-6
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These instructions assume you have setup the repository first (or read it).

To install/use librdkit-dev @ 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 librdkit-dev=201809.1+dfsg-6
Warning: Note that this package is for Debian 10 (Buster) / armhf and may only work for that configuration.
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