croningp / Paper-AssemblyTreeOfLife
Code associated with the paper "Exploring and Mapping Chemical Space with Molecular Assembly Trees"
☆20Updated 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
Sorting:
- fast functionalisation of molecules☆36Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 9 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated last week
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆16Updated 3 weeks ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 2 years ago
- Molecular mechanics systems and simulation data☆16Updated 11 months ago
- Access to data for workshops and extended tests of MDAnalysis.☆17Updated 7 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 3 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 5 months ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- Data visualizations for biomolecular dynamics☆18Updated 6 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated 2 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆15Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- CHAP is a tool for the functional annotation of ion channel structures:☆21Updated last year
- Hückel model + JAX☆12Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- Get access to our MD data files.☆29Updated last year
- Python package built around protein structure and dynamics. OpenBabel-inspired objects.☆36Updated 10 months ago