knime-pharmacophore - v1.0.5

KNIME plugin with nodes to convert and align pharmacophores.

A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. Nodes in this plugin allow for converting pharmacophores, from and to molecules, by mapping elements to pharmacophore type and, reading from or writing to the phar file format used by the Silicos IT align-it tool. This plugin adds the Pharmacophore (Phar) data type to KNIME, allowing nodes to read/write/manipulate pharmacophores inside KNIME like the Silicos-it align-it, Kripo pharmacophore retrieval and molviewer pharmacophore viewer nodes.

Changes

• Requires KNIME 5.1

- Java
Published by sverhoeven over 2 years ago

knime-pharmacophore - v1.0.3

KNIME plugin with nodes to convert and align pharmacophores.

A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. Nodes in this plugin allow for converting pharmacophores, from and to molecules, by mapping elements to pharmacophore type and, reading from or writing to the phar file format used by the Silicos IT align-it tool. This plugin adds the Pharmacophore (Phar) data type to KNIME, allowing nodes to read/write/manipulate pharmacophores inside KNIME like the Silicos-it align-it, Kripo pharmacophore retrieval and molviewer pharmacophore viewer nodes.

Changed

• Compatible with KNIME 4 #10

- Java
Published by sverhoeven over 6 years ago

knime-pharmacophore - v1.0.2

KNIME plugin with nodes to convert and align pharmacophores.

A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. Nodes in this plugin allow for converting pharmacophores, from and to molecules, by mapping elements to pharmacophore type and, reading from or writing to the phar file format used by the Silicos IT align-it tool. This plugin adds the Pharmacophore (Phar) data type to KNIME, allowing nodes to read/write/manipulate pharmacophores inside KNIME like the Silicos-it align-it, Kripo pharmacophore retrieval and molviewer pharmacophore viewer nodes.

Fixed

• PharmacophorePoint#toArray method uses current locale [#9]

- Java
Published by sverhoeven over 7 years ago

knime-pharmacophore - v1.0.1

KNIME plugin with nodes to convert and align pharmacophores.

A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. Nodes in this plugin allow for converting pharmacophores, from and to molecules, by mapping elements to pharmacophore type and, reading from or writing to the phar file format used by the Silicos IT align-it tool. This plugin adds the Pharmacophore (Phar) data type to KNIME, allowing nodes to read/write/manipulate pharmacophores inside KNIME like the Silicos-it align-it, Kripo pharmacophore retrieval and molviewer pharmacophore viewer nodes.

Fixed

• Transformation matrix performs mirroring [#8]

- Java
Published by sverhoeven over 8 years ago

knime-pharmacophore - v1.0.0

KNIME plugin with nodes to convert and align pharmacophores.

A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. Nodes in this plugin allow for converting pharmacophores, from and to molecules, by mapping elements to pharmacophore type and, reading from or writing to the phar file format used by the Silicos IT align-it tool. This plugin adds the Pharmacophore (Phar) data type to KNIME, allowing nodes to read/write/manipulate pharmacophores inside KNIME like the Silicos-it align-it, Kripo pharmacophore retrieval and molviewer pharmacophore viewer nodes.

Initial release

Added

• Node extract points from pharmacophore and node that does the reverse [#2]
• Nodes to read/write phar formatted files
• Nodes to convert between pharmacophore and molecule (sdf/mol) [#3]
• Node to align one pharmacophore to another [#4]

- Java
Published by sverhoeven over 8 years ago