Given an RDKit molecule that does not sanitise, correct it until it does
☆44Apr 5, 2024Updated 2 years ago
Alternatives and similar repositories for molecular_rectifier
Users that are interested in molecular_rectifier are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Updated this week
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Apr 19, 2021Updated 4 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- ☆15Jan 21, 2025Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- ☆18Sep 16, 2024Updated last year
- Fragment molecules for quantum mechanics torsion scans☆47Updated this week
- OpenFF NAGL☆20Updated this week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆92Feb 9, 2026Updated 2 months ago
- ☆36Nov 9, 2023Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆22Nov 8, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- EnzyMM - Enzyme Motif Miner - Geometric matching of catalytic motifs in protein structures.☆38Apr 2, 2026Updated last week
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated last year
- A Fast Chemical Graph Generator☆94Mar 5, 2026Updated last month
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆20Mar 28, 2025Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Nov 12, 2025Updated 4 months ago
- Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)☆106Dec 7, 2023Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last week
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Calculation of interatomic interactions in molecular structures☆125Sep 3, 2024Updated last year
- ☆11Feb 5, 2024Updated 2 years ago
- A Python package for calculating molecular features☆221Mar 6, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆92Updated this week
- ☆16Sep 30, 2024Updated last year
- Simple package for fast molecular similarity searches☆166Mar 11, 2026Updated last month
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆10Nov 10, 2022Updated 3 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆387Mar 30, 2026Updated last week
- ☆11Jan 5, 2022Updated 4 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year