Repository for Chemical Perception Sampling Tools
☆23Aug 13, 2024Updated last year
Alternatives and similar repositories for chemper
Users that are interested in chemper are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Mar 9, 2024Updated 2 years ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 6 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago
- ☆10Sep 16, 2020Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Getting started docs, examples, tutorials, and use cases.☆12Jun 15, 2021Updated 5 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆21Feb 17, 2025Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆21Mar 14, 2023Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Identifying silly molecules☆17May 12, 2022Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆19Dec 18, 2023Updated 2 years ago
- Systematic force field optimization.☆164Jun 5, 2026Updated last month
- ☆10Sep 25, 2019Updated 6 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆16Dec 20, 2022Updated 3 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Fragment molecules for quantum mechanics torsion scans☆48Jul 6, 2026Updated 2 weeks ago
- ☆22Jan 25, 2023Updated 3 years ago
- Solv@TUM - The Solvation Free Energy Database☆14Mar 31, 2024Updated 2 years ago
- psi4+RDKit☆108May 13, 2025Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 2 months ago
- ☆14Oct 16, 2022Updated 3 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆113Jan 24, 2024Updated 2 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- ☆29Dec 1, 2020Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 9 months ago
- Utilities for interacting with PubChem☆17Feb 11, 2015Updated 11 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 4 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago