Free Parametrization for Small Molecules
☆53May 12, 2026Updated last week
Alternatives and similar repositories for ParametrizANI
Users that are interested in ParametrizANI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Cloud-based Drug Binding Structure Prediction☆47Feb 9, 2026Updated 3 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated 11 months ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Dec 16, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Automated Adaptive Absolute alchemical Free Energy calculator☆118May 1, 2026Updated 3 weeks ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Apr 7, 2026Updated last month
- Protein representation and design under a single training scheme☆24May 17, 2026Updated last week
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 2 months ago
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 2 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆25Mar 9, 2026Updated 2 months ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆62May 11, 2026Updated last week
- 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.
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- ☆12May 20, 2019Updated 7 years ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Nov 25, 2025Updated 5 months ago
- This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the Universit…☆100Jan 29, 2026Updated 3 months ago
- ☆49Apr 14, 2026Updated last month
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 11 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆85Jan 8, 2025Updated last year
- ☆13May 18, 2025Updated last year
- Fully automated high-throughput MD pipeline☆95Mar 11, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆26Oct 8, 2024Updated last year
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 5 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated last year
- High level API for using machine learning models in OpenMM simulations☆166Apr 28, 2026Updated 3 weeks ago
- byteff source code☆83Feb 26, 2025Updated last year
- ☆71Jul 19, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆19Mar 24, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Modelling protein conformational landscape with Alphafold☆58Aug 29, 2025Updated 8 months ago
- SST2 implementation in openmm☆22Jan 19, 2026Updated 4 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆30Apr 26, 2026Updated 3 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆171May 18, 2026Updated last week
- ☆15Apr 13, 2026Updated last month
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆18Jun 19, 2025Updated 11 months ago