CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
☆20Aug 13, 2024Updated last year
Alternatives and similar repositories for cremp
Users that are interested in cremp are comparing it to the libraries listed below
Sorting:
- [ICLR 2025] Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension☆17May 5, 2025Updated 9 months ago
- Introduction to cyclic peptide simulations and our group's protocols.☆16Sep 21, 2023Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Nov 24, 2025Updated 3 months ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆22Aug 13, 2024Updated last year
- ☆15Apr 30, 2025Updated 10 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆13Jul 15, 2024Updated last year
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- An unofficial re-implementation of AntiBERTy, an antibody-specific protein language model, in PyTorch.☆26Mar 21, 2024Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆28May 10, 2025Updated 9 months ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- ☆13Nov 26, 2024Updated last year
- ☆63Mar 16, 2025Updated 11 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆16Jan 30, 2026Updated last month
- Peptide Virtual Screening Pipeline☆12Jul 3, 2019Updated 6 years ago
- Protein Structure Analysis☆64Sep 30, 2025Updated 5 months ago
- MHCAttnNet: Allele-Peptide predictions for class I & class II MHC alleles☆30Feb 14, 2021Updated 5 years ago
- A lightweight script to make vector images of molecules☆17Oct 17, 2025Updated 4 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆17Jul 9, 2024Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆37Aug 28, 2023Updated 2 years ago
- Curated list on Deep Transformers Applications on Biology and Chemistry☆18Apr 8, 2023Updated 2 years ago
- ☆17Oct 27, 2024Updated last year
- Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.☆22Sep 8, 2025Updated 5 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Official open-source of Antibody Design Using a Score-based Diffusion Model Guided by Evolutionary, Physical, and Geometric Constraints☆48Jun 30, 2025Updated 8 months ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆52Jun 23, 2025Updated 8 months ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- [Nature Machine Intelligence] ImmunoStruct enables multimodal deep learning for immunogenicity prediction☆40Feb 22, 2026Updated last week
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- ☆21Mar 14, 2023Updated 2 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Aug 8, 2023Updated 2 years ago
- Target Sequence-Conditioned Generation of Peptide Binders via Masked Language Modeling☆115Oct 30, 2025Updated 4 months ago
- AbLang: A language model for antibodies☆158Sep 22, 2023Updated 2 years ago
- Deep learning tools for peptide substrate prediction and generation☆38Nov 20, 2025Updated 3 months ago
- KERMT is a pretrained graph neural network model for molecular property prediction.☆56Nov 19, 2025Updated 3 months ago
- ☆25Dec 6, 2025Updated 2 months ago
- VenusFSFP: Few-Shot Protein Fitness Prediction☆106Nov 18, 2025Updated 3 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago