croningp / Paper-AssemblyTreeOfLife
Code associated with the paper "Exploring and Mapping Chemical Space with Molecular Assembly Trees"
☆18Updated 3 years ago
Alternatives and similar repositories for Paper-AssemblyTreeOfLife:
Users that are interested in Paper-AssemblyTreeOfLife are comparing it to the libraries listed below
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Get access to our MD data files.☆27Updated last year
- CHAP is a tool for the functional annotation of ion channel structures:☆21Updated last year
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆34Updated this week
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated 3 weeks ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆55Updated last month
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 5 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆73Updated 5 years ago
- Normal Mode Analysis for Macromolecules☆15Updated 7 years ago
- VMD Audio/Text control with natural language☆19Updated 3 years ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- Lab policies, training, style guides, etc.☆35Updated 11 months ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated 10 months ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆22Updated last year
- MD trajectory server☆34Updated last year
- Structure-informed machine learning for kinase modeling☆53Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 2 months ago
- OpenMM plugin to interface with XTB☆15Updated 3 weeks ago
- Data visualizations for biomolecular dynamics☆18Updated 6 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆21Updated 11 months ago