durrantlab / dimorphite_dlLinks
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
☆50Updated 3 months ago
Alternatives and similar repositories for dimorphite_dl
Users that are interested in dimorphite_dl are comparing it to the libraries listed below
Sorting:
- BitBIRCH clustering algorithm☆115Updated last month
- ☆91Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated last week
- The public versio☆68Updated 2 years ago
- ☆97Updated last year
- Thompson Sampling☆78Updated 6 months ago
- ☆77Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- ☆68Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆78Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 8 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 weeks ago
- ☆51Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- ☆60Updated 8 months ago
- ☆59Updated 2 years ago
- Kinase-focused fragment library☆67Updated last week
- Mordred port in cpp☆50Updated 9 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆77Updated 10 months ago
- The official repository of Uni-pKa☆86Updated 7 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆45Updated 3 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆95Updated this week
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 4 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆60Updated 2 weeks ago
- Benchmark set for relative free energy calculations.☆117Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year