BSD Portsscience/rdkit 2026.03.6 DragonFly
Collection of cheminformatics and machine-learning software
- System
- DragonFly
- Repository
- DPorts
- Maintainer
- [email protected] (as in FreeBSD)
- License
- BSD3CLAUSE
- Categories
- science
- Package size
- 34708.2 KiB, 156285.5 KiB installed
Description
Open source toolkit for cheminformatics.
Features: * Input/Output: SMILES/SMARTS, SDF, TDT, SLN 1, Corina mol2 1, PDB, sequence notation, FASTA (peptides only), HELM (peptides only) * Substructure searching * Canonical SMILES * Chirality support (i.e. R/S or E/Z labeling) * Chemical transformations (e.g. remove matching substructures) * Chemical reactions * Molecular serialization (e.g. mol <-> text) * 2D depiction, including constrained depiction * Fingerprinting: Daylight-like, atom pairs, topological torsions, Morgan algorithm, "MACCS keys", extended reduced graphs, etc. * Similarity/diversity picking * Gasteiger-Marsili charges * Bemis and Murcko scaffold determination * Salt stripping * Functional-group filters
In the other systems
The newest version among them is 2026.09.1, as upstream numbers it.
| System | Port | Version | Vulnerabilities | Status | Maintainer | Last update |
|---|---|---|---|---|---|---|
| DragonFly | science/rdkit | 2026.03.6 behind since 2026-11-07 | none known | - | [email protected] | - |
| FreeBSD | science/rdkit | 2026.09.1 newest | none known | - | [email protected] | 2026-11-07 |
| HardenedBSD | science/rdkit | 2026.03.6 behind since 2026-11-07 | no data | - | [email protected] | - |
Version history 1
- 2026.03.6
Upstream's version as each commit to the port's Makefile set it, or as this site first saw it in the system's packages; the tree's own revisions are not versions here.
Install
Binary package:
pkg install rdkitFrom DPorts:
cd /usr/dports/science/rdkit && make install cleanDependency graph
Ports that need it on the left, what it needs to run on the right; at most 8 of each. "Dependencies" below lists them all.